scholarly journals Counterion Effect and Isostructurality in a Series of Ag(I) Complexes Containing a Flexible, Imidazole Based Dipodal Ligand

Materials ◽  
2021 ◽  
Vol 14 (7) ◽  
pp. 1804
Author(s):  
Liliana Dobrzańska
Keyword(s):  
Crystal Structures ◽  
Monoclinic System ◽  
Space Group ◽  
Counterion Effect ◽  
Centrosymmetric Space Group ◽  
Packing Arrangement ◽  
Ligand Conformation

The crystal structures of a series of Ag(I) complexes with 1,3-bis(imidazol-1-ylmethyl)-5-methylbenzene (L) and the counterions BF4− (1), PF6− (2), ClO4− (3), and CF3SO3− (4) were analysed to determine the effect of the latter on their formation. All resulting compounds crystallise in the non-centrosymmetric space group Cc of a monoclinic system and show the formation of cationic, polymeric 1D Ag(I) complexes. SCXRD analyses revealed that compounds 1–3 are isostructural, though 1 shows opposite handedness compared to 2 and 3, resulting in an inversed packing arrangement. The presence of the larger, elongated triflate counterion in 4 leads to a different ligand conformation, as well as different arrangements of the ligand in the cationic chain, and simultaneously results in a packing that exhibits fewer similarities with the remaining three compounds.

scholarly journals Crystal Structures of Ethyl 4-(4-Florophenyl)-6-phenyl-2-substituted-3-pyridinecarboxylates

2014 ◽  
Vol 2014 ◽  
pp. 1-7
Author(s):  
ElSayed M. Shalaby ◽  
Aisha M. Moustafa ◽  
Adel S. Girgis ◽  
Aida M. ElShaabiny
Keyword(s):  
Crystal Structures ◽  
Piperidine Ring ◽  
Monoclinic System ◽  
Orthorhombic System ◽  
Space Group ◽  
Morpholine Ring

Three substituted pyridinecarboxylates were synthesized; (I) ethyl 2-bromo-4-4(fluorophenyl)-6-phenyl-3-pyridinecarboxylate, C20H15BrFNO2, (II) ethyl 4-(4-fluorophenyl)-2-(4-morpholinyl)-6-phenyl-3-pyridinecarboxylate, C24H23FN2O3, and (III) ethyl 4-(4-fluorophenyl)-6-phenyl-2-(1-piperidinyl)-3-pyridinecarboxylate, C25H25FN2O2. It was found that compound (I) belongs to the orthorhombic system with space group P212121, compound (II) to the monoclinic system with space group P21/c, and compound (III) to the monoclinic system with space group C2/c. The morpholine ring in (II) and piperidine ring in (III) have the shape of the distorted chair configuration.

scholarly journals Two Compounds of 1-((4-Bromothiophen-2-Yl)Methylene)-2-(Perfluorophenyl)Hydrazine, and 1-((4-Bromo-5-Methylthiophen-2-Yl)Methylene)-2-(Perfluorophenyl)Hydrazine and They Crystal, Molecular and Electronic Properties

2021 ◽  
Author(s):  
Július Sivý ◽  
Dušan Bortňák ◽  
Daniel Végh ◽  
Erik Rakovský
Keyword(s):  
Single Crystal ◽  
Crystal Structures ◽  
Solid Phase ◽  
Diffraction Method ◽  
Monoclinic Space Group ◽  
Boat Conformation ◽  
Compound I ◽  
Space Group ◽  
Centrosymmetric Space Group ◽  
Compound Ii

The crystals, C11H4BrF5N2S, (I), 1-((4-bromothiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine and C12H6BrF5N2S, (II), 1-((4-bromo-5-methylthiophen-2-yl)methylene)-2-(perfluorophenyl)hydrazine are molecules with two rings and hydrazone part like a centre of the molecule. The compounds have been synthesized and characterized by elemental, spectroscopic (1H-NMR) analysis. The crystal structures of the solid phase were determined by single crystal X-ray diffraction method. They crystallize in the monoclinic space group with Z = 4 and Z = 2 molecules per unit-cell. The compound (I) crystallizes as a racemate in the centrosymmetric space group and the compound (II) crystallizes as a non-racemate in the non-centrosymmetric space group. The “absolute configuration and conformation for bond values” were derived from the anomalous dispersion (ad) for (II). The crystal structures are revealed diverse non-covalent interactions such as intra- and interhydrogen bonding, π-ring···π-ring, C-H···π-ring and they were investigated. The expected stereochemistry of hydrazones atoms C7, N2 and N1 were confirmed for (I) and (II). The hole molecule of the (I), and (II) possesses “a boat conformation” like a 6-membered ring. The results of the single crystal studies are reproduced with the help of Hirshfeld surface study and Gaussian software.

New Quaternary Selenoantimonates AHgSbSe3 (A = Rb, Cs): Synthesis, Structures and Optical Properties

1998 ◽  
Vol 547 ◽  
Author(s):  
Zhen Chen ◽  
Ru-Ji Wang ◽  
Jing Li
Keyword(s):  
Optical Properties ◽  
Alkali Metal ◽  
Crystal Structures ◽  
Diffuse Reflectance ◽  
Layered Materials ◽  
Band Gaps ◽  
Alkali Metal Cations ◽  
Monoclinic System ◽  
Orthorhombic System ◽  
Space Group

AbstractSolvothermal reactions in ethylenediamine have resulted in two quaternary mercury containing selenoantimonates: RbHgSbSe3 (I) and CsHgSbSe3 (II). Compound I crystallizes in monoclinic system, space group P2l/c (no. 14) with a = 7.758(2)Å, b = 11.234(2)Å, c = 8.849(2) Å, β = 106.60(3)°, V = 739.1(3)Å3, Z = 4. Compound II crystallizes in orthorhombic system, space group Cmcm (no. 63) with a = 4.444(1)Å, b = 15.514(6)Å, c = 11.261(7) Å, V = 776.4(6) Å3, Z = 4. Both compounds are layered materials and their crystal structures are closely related. Both contain layers of 2[HgSbSe3-] separated by alkali-metal cations A+ (Rb, Cs). Diffuse reflectance experiments show that both compounds are semiconductors with estimated band gaps of 1.7 eV for I and 1.6 eV for II, respectively.

scholarly journals VI. Tabulated data for the examination of the 230 space-groups by homogeneous X-rays

1924 ◽  
Vol 224 (616-625) ◽  
pp. 221-257 ◽  
Keyword(s):  
Crystal Structures ◽  
Chemical Society ◽  
Unit Cell ◽  
X Rays ◽  
Screw Axis ◽  
Monoclinic System ◽  
Space Group ◽  
X Ray ◽  
Space Groups ◽  
Relative Arrangement

The object of the present paper is to express the conclusions of mathematical crystallography in a form which shall be immediately useful to workers using homogeneous X-rays for the analysis of crystal structures. The results are directly applicable to such methods as the Bragg ionisation method, the powder method, the rotating crystal method, etc., and summarise in as compact a form as possible what inferences may be made from the experimental observations, whichever one of the 230 possible space-groups may happen to be under examination. It is only in certain cases that the spacings of crystal planes as determined by the aid of homogeneous X-rays agree with the values of those spacings which would be expected from ordinary crystallographic calculations. In the majority of cases the relative arrangement of the molecules in the unit cell leads to apparent anomalies in the experimental results, the observed spacings of certain planes or sets of planes being sub-multiples of the calculated spacings. The simplest case (fig. 8) of such an apparent anomaly is found in the space-group C 2 2 of the monoclinic system, where the presence of a two-fold screw-axis, because it interleaves halfway the (010) planes by molecules which are exactly like those lying in the (010) planes, except that they have been rotated through 180°, leads to an observed periodicity which is half the periodicity to be inferred from the dimensions of the unit cell, that is, leads to an observed spacing for (010) which is half the calculated. All screw-axes produce similar results, and, in general, a p -fold screw-axis leads to an observed spacing for the plane perpendicular to it which is 1/ p th that to be inferred from the dimensions of the cell. Besides those produced by the screw-axes, other abnormalities arise out of the presence of glide-planes. The simplest case of this is shown by the space-group C s 2 (fig. 4) of the monoclinic system, in which the second molecule is obtained from the first by a reflection in a plane parallel to (010) and half a primitive translation parallel to that plane. If we look along a direction perpendicular to this glide-plane, the projections of the two molecules on the (010) plane are indistinguishable except in position, which is equivalent to saying that, for the purposes of X-ray interference, certain planes perpendicular to this plane of projection are interleaved by an identical molecular distribution. Furthermore, since the translation associated with the glide-plane must always be half a primitive translation parallel to the glide-plane, we know that the interleaving is always a submultiple of the full spacing and the periodicity is again reduced in a corresponding manner. The use of this method for discriminating between the various space-groups of the monoclinic system was described by Sir Wm. Bragg in a lecture to the Chemical Society. In the present paper the method has been extended to the whole of the 230 space-groups possible to crystalline structures. In general, it may be said that if a crystal possesses a certain glide-plane, a certain set of planes lying in the zone whose axis is perpendicular to that glide-plane will have their periodicity reduced by one-half.

Molecular and Crystal Structure of Sildenafil Base

2012 ◽  
Vol 67 (5) ◽  
pp. 491-494 ◽  
Author(s):  
Dmitrijs Stepanovs ◽  
Anatoly Mishnev
Keyword(s):  
Crystal Structure ◽  
Erectile Dysfunction ◽  
Crystal Structures ◽  
Unit Cell ◽  
Sildenafil Citrate ◽  
Unit Cell Parameters ◽  
Monoclinic System ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters

Sildenafil citrate monohydrate, well known as Viagra®, is a drug for the treatment of erectile dysfunction. Here we present the X-ray crystal structure of the sildenafil base, C22H30N6O4S. The compound crystallizes in the monoclinic system, space group P21/c with the unit cell parameters a = 17:273(1), b=17:0710(8), c=8:3171(4) Å , b =99:326(2), Z = 4, V = 2420:0(3) Å3. A comparison with the known crystal structures of sildenafil citrate monohydrate and sildenafil saccharinate is also presented.

scholarly journals Crystal Structures of Two Macrocyclic Bischalcones Possessing 26-Membered Rings

2015 ◽  
Vol 2015 ◽  
pp. 1-5
Author(s):  
Rina Mondal ◽  
Nayim Sepay ◽  
Debajyoti Ghoshal ◽  
Asok K. Mallik
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Crystal Structures ◽  
Membered Ring ◽  
X Ray Diffraction ◽  
Monoclinic System ◽  
Triclinic Space Group ◽  
Space Group ◽  
X Ray ◽  
Hydrogen Bonding Interactions

Single crystal X-ray diffraction of two macrocyclic bischalcones, namely, (2E,25E)-11,17,33,37-tetraoxapentacyclo[36.4.0.05,10.018,23.027,32]dotetraconta-1(42),2,5,7,9,18,20,22,25,27,29,31,38,40-tetradecaene-4,24-dione(1) and (2E,24E)-11,16,32,37-tetraoxapentacyclo[36.4.0.05,10.017,22.026,31]dotetraconta-1(42),2,5,7,9,17,19,21,24,26,28,30,38,40-tetradecaene-4,23-dione(2), each containing a 26-membered ring, has been studied. Compound 1 belongs to the monoclinic system, space group C2/c with a = 34.3615(9) Å, b = 12.7995(3) Å, c = 14.6231(3) Å, β = 96.912(2)°,  V = 6,384.6(3) Å3, and Z = 8. Compound 2 is triclinic, space group P-1 with a = 10.066(2) Å, b = 10.670(3) Å, c = 16.590(3) Å, α = 85.95(2), β = 89.244(14), γ = 62.211(13), V = 1572.0(6) Å3, and Z = 2. Intermolecular C–H⋯O hydrogen bonding interactions are present in both compounds.

scholarly journals Crystal structures of two new six-coordinate iron(III) complexes with 1,2-bis(diphenylphosphane) ligands

2018 ◽  
Vol 74 (6) ◽  
pp. 803-807
Author(s):  
Derek L. McNeil ◽  
Daihlia J. Beckford ◽  
Jared L. Kneebone ◽  
Stephanie H. Carpenter ◽  
William W. Brennessel ◽  
...  
Keyword(s):  
Crystal Structures ◽  
Structural Characterization ◽  
Molecular Structures ◽  
Mass Ratio ◽  
Triclinic Space Group ◽  
Space Group ◽  
Ionic Complexes ◽  
Π Interactions ◽  
Centrosymmetric Space Group

Structural characterization of the ionic complexes [FeCl2(C26H22P2)2][FeCl4]·0.59CH2Cl2 or [(dppen)2FeCl2][FeCl4]·0.59CH2Cl2 (dppen = cis-1,2-bis(diphenylphosphane)ethylene, P2C26H22) and [FeCl2(C30H24P2)2][FeCl4]·CH2Cl2 or [(dpbz)2FeCl2][FeCl4]·CH2Cl2 (dpbz = 1,2-bis(diphenylphosphane)benzene, P2C30H24) demonstrates trans coordination of two bidentate phosphane ligands (bisphosphanes) to a single iron(III) center, resulting in six-coordinate cationic complexes that are balanced in charge by tetrachloridoferrate(III) monoanions. The trans bisphosphane coordination is consistent will all previously reported molecular structures of six coordinate iron(III) complex cations with a (PP)2 X 2 (X = halido) donor set. The complex with dppen crystallizes in the centrosymmetric space group C2/c as a partial-occupancy [0.592 (4)] dichloromethane solvate, while the dpbz-ligated complex crystallizes in the triclinic space group P1 as a full dichloromethane monosolvate. Furthermore, the crystal studied of [(dpbz)2FeCl2][FeCl4]·CH2Cl2 was an inversion twin, whose component mass ratio refined to 0.76 (3):0.24 (3). Beyond a few very weak C—H...Cl and C—H...π interactions, there are no significant supramolecular features in either structure.

Coordination Polymers of Silver(I) with the Flexible Tritopic Ligand 1,3,5-Tri(4-cyanophenoxy)benzene: Guest Inclusion and Luminescent Properties

2013 ◽  
Vol 66 (4) ◽  
pp. 436 ◽  
Author(s):  
Sandipan Roy ◽  
Kumar Biradha
Keyword(s):  
Crystal Structures ◽  
Coordination Polymers ◽  
Three Dimensional ◽  
Luminescent Properties ◽  
Guest Molecules ◽  
Space Group ◽  
Centrosymmetric Space Group ◽  
Aromatic Guest

A new flexible tritopic ligand, 1,3,5-tri(4-cyanophenoxy)benzene (1), was synthesised by the reaction of phloroglucinol and para-fluorobenzonitrile. Compound 1 crystallises in the non-centrosymmetric space group Pna21. The reaction of ligand 1 with AgBF4 in the presence of different aromatic guest molecules was found to result in coordination polymers, namely, {[Ag3(1)2(BF4)3(H2O)2]·2C7H8·2CH2Cl2}n (2), {[Ag3(1)2(BF4)3(H2O)2]·2C6H6·2CH2Cl2}n (3). The crystal structures of 2 and 3 reveal that ligand 1 is linked by AgI ions into three-dimensional networks containing channels that are occupied by dichloromethane and aromatic guest molecules. The luminescent properties of crystalline 1 and 3 differ significantly.

Crystal structures of N,N′-bis(thiophen-2-ylmethyl)ethane-1,2-diaminium hydrochloride and of its [AuCl4]− salt solved by powder diffraction

2014 ◽  
Vol 29 (3) ◽  
pp. 300-306 ◽  
Author(s):  
Silvioney A. Silva ◽  
Norberto Masciocchi ◽  
Alexandre Cuin
Keyword(s):  
Aqueous Solution ◽  
Schiff Base ◽  
Crystal Structures ◽  
Powder Diffraction ◽  
Monoclinic System ◽  
Orthorhombic System ◽  
Analytical Characterization ◽  
Space Group ◽  
Cell Parameters ◽  
Hcl Solution

Preparation, analytical characterization, and crystal structures of N,N′-bis(thiophen-2-ylmethyl)ethane-1,2-diaminium hydrochloride (1) and of its gold derivative, N,N′-bis(thiophen-2-ylmethyl)ethane-1,2-diaminium tetrachloroaurate(III) (2) are reported. Compound (1) was obtained by reduction of the Schiff base N,N′-bis(thiophen-2-ylmethyl)ethane-1,2-diamine followed by HCl solution addition, whereas compound (2) was prepared reacting (1) with K[AuCl4] in aqueous solution. Compound (1) crystallizes in the orthorhombic system with space group Iba2 and cell parameters a = 29.856(1), b = 5.1372(2), and c = 10.1635(4) Å. Crystals of (2) belong to the monoclinic system with space group P21/c and cell parameters a = 11.0829(1), b = 9.5852(1), c = 11.6054(2) Å, and β = 75.49(1)°. Both structures contain diprotonated organic moieties, counterbalanced by hydrogen-bonded Cl−, or [AuCl4]− ions, in compounds (1) and (2), respectively.

scholarly journals Structural investigation of N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide and N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide

2021 ◽  
Vol 77 (3) ◽  
pp. 277-281
Author(s):  
Dhananjay Dey ◽  
I. Shruti ◽  
Deepak Chopra ◽  
T. P. Mohan
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Structural Investigation ◽  
Molecular Conformation ◽  
Hirshfeld Surface ◽  
Supramolecular Network ◽  
Methoxy Derivative ◽  
Space Group ◽  
Centrosymmetric Space Group

The compound N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]benzamide, C21H16FN3O3S, crystallizes in the monoclinic centrosymmetric space group P21/c and its molecular conformation is stabilized via an intramolecular N—H...O hydrogen bond. The corresponding para-methoxy derivative, namely, N-[2-(4-fluoro-3-phenoxybenzoyl)hydrazinecarbothioyl]-4-methoxybenzamide, C22H18FN3O4S, crystallizes in the monoclinic centrosymmetric space group C2/c. The supramolecular network mainly comprises N—H...O, N—H...S and C—H...O hydrogen bonds, which contribute towards the formation of the crystal structures for the two molecules. The different intermolecular interactions have been further analysed using Hirshfeld surface analysis and fingerprint plots.

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