The Crystal Structure of S-Methyl 1-[Dicyclohexyl(thiophosphoryl)]-dithioformate: (c-C6H11)2P(S)C(S)Sme

1988 ◽  
Vol 41 (3) ◽  
pp. 405 ◽  
Author(s):  
BF Hoskins ◽  
ERT Tiekink
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Direct Methods ◽  
Mirror Plane ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Interatomic Distances ◽  
Full Matrix ◽  
Cell Parameters ◽  
Compound C

The crystal structure of the title compound, (c-C6H11)2P(S)C(S)SMe , has been determined and shows that the P(S)C(S)SC chromophore is situated on a crystallographic mirror plane with the cyclohexyl groups related to each other across this plane. Significant interatomic distances are: P=S 1.951(1), P-C 1.860(4), C=S 1.632(4) and C-S 1.700(4)Ǻ. A resonance scheme involving the delocalization of π-electrons over the CS2 moiety has been invoked to account for the observed C-S bond distances in the molecule. Crystals are orthorhombic, space group Pnma with unit cell parameters a 10.196(2), b 10.612(1) and c 15.370(3)Ǻ, and Z 4. The structure was solved by direct methods and refined by a full-matrix least-squares procedure to final R 0.045, Rw 0.047 for 1191 reflections with I ≥ 3.0σ(I).

scholarly journals Synthesis, Characterization, and X-Ray Crystal Structure of Bis(O-amyl dithiocarbonato-κ2S,S′)bis(4-cyanopyridine-κN)nickel(II)

2014 ◽  
Vol 2014 ◽  
pp. 1-5
Author(s):  
Kuldeep Singh ◽  
Sanjay Kapoor ◽  
Renu Sachar ◽  
Vivek K. Gupta ◽  
Rajni Kant
Keyword(s):  
Crystal Structure ◽  
Magnetic Moment ◽  
Direct Methods ◽  
Title Complex ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Full Matrix ◽  
X Ray ◽  
Cell Parameters

The [Ni(S2CO-n-C5H11)2(C6H4N2)2] adduct of 4-cyanopyridine with [Ni(S2CO-n-C5H11)2] was synthesized and characterized by elemental analysis, magnetic susceptibility measurement, IR, electronic spectral data, and X-ray diffraction analysis. The Ni atom in the title complex is octahedrally coordinated within a trans-N2S4 donor set, with the Ni atom located on a centre of inversion. The title compound exhibits magnetic moment value (3.20 B.M) which is in agreement with magnetic moment values observed for paramagnetic octahedral complexes of nickel(II). The title complex crystallizes in the orthorhombic space group Pbca with unit cell parameters a = 11.455(5), b = 9.602(4), and c = 26.374(1) Å. Crystal structure was solved by direct methods and refined by full matrix least-squares procedures to a final R value of 0.0499 for 2004 observed reflections. The amyl chain is disordered over two sets of sites, with occupancy ratios of 0.595 : 0.405. Infinite long chains of molecules are formed with the help of C–H⋯N hydrogen bond.

The Crystal and Molecular-Structure of 4,7,13-Trioxa-1,10-diazacyclopentadecanepotassium(I) Thiocyanate

1988 ◽  
Vol 41 (9) ◽  
pp. 1363 ◽  
Author(s):  
A Abouhamdan ◽  
SF Lincoln ◽  
MR Snow ◽  
ERT Tiekink
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Compound K ◽  
Unit Cell Parameters ◽  
Full Matrix ◽  
Cell Parameters

The crystal structure of the title compound [K(-NHCH2CH2OCH2CH2OCH2CH2NHCH2CH2OCH2CH2-)(NCS)] has been determined. Potassium(I) is 1.41 Ǻ above the plane of the three oxygens of the 4,7,13-trioxa-1,10-diazacyclopentadecane ligand, and is seven-coordinated. Potassium(I) is 2.871(7), 2.798(7) and 2.772(7)Ǻ from the three oxygens, and 2.905(8) and 2.945(8)Ǻ from the two nitrogens of 4,7,13-trioxa-1,10-diazacyclopentadecane, 2.861(7)Ǻ from an oxygen of a second such ligand, and 2.809(8)Ǻ from the thiocyanate nitrogen. Crystals are monoclinic, space group P21/n with unit cell parameters a 8.015(4), b 14.755(4), c 13.744(4)Ǻ, β 95.37(3)°, and Z 4. The structure was solved by direct methods and refined by a full-matrix least-squares procedure to final R 0.089, Rw 0.099 for 981 reflections with I ≥ 2.5σ(I).

The crystal structure of 1-(Na-trifluoracetylalanyl)-indoline

1993 ◽  
Vol 208 (2) ◽  
Author(s):  
Raghuvir K. Arni ◽  
Virginia C. A. Martins ◽  
Yvonne P. Mascarenhas ◽  
Gilberto Goissis ◽  
C. A. Kavounis
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Direct Methods ◽  
Full Matrix ◽  
Compound C

AbstractThe crystal structure of the title compound, CThe structure was solved by direct methods and refined by full-matrix least-squares calculations to a final residual of 0.051 for 1030 observed reflections [

The determination of crystal structure of chromium(II) phosphite dihydrate, CrHPO3 2 H2O

1987 ◽  
Vol 52 (7) ◽  
pp. 1742-1747 ◽  
Author(s):  
Jiří Brynda ◽  
Bohumil Kratochvíl ◽  
Ivana Císařová
Keyword(s):  
Crystal Structure ◽  
Heavy Atom ◽  
Cross Linking ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Interatomic Distances ◽  
Reliability Factor ◽  
Cell Parameters ◽  
Heavy Atom Method

The crystal structure of CrHPO3.2 H2O has been solved by the heavy atom method. The compound crystallizes in the orthorhombic space group P212121 with the unit cell parameters a = 679·25(8), b = 915·61(8), c = 752·2(1) pm, Z = 4. The structure was refined to the final reliability factor R = 0·043 for 1 040 observed reflexions (I > 1·96σ(I)). The structure consists of chains formed by CrO6 octahedra connected each other in vertices. The chains are interconnected by phosphite tetrahedra HPO3. Hydrogen bridges of water-phosphite tetrahedron and water-water types form space cross-linking of the whole structure. Bond distances Cr-O in the tetragonally distorted octahedron range from 201·2 to 304·9 pm. The interatomic distances P-O in phosphite tetrahedron are between 152·1 and 152·7 pm. The degree of the distorsion DISQ of HPO3 tetrahedron and CrO6 octahedron is discussed on the basis of known structures of phosphites and chromium(II) compounds.

Crystal structure of 17,18,19-trisnorstemodan-3,13-dione

1984 ◽  
Vol 62 (9) ◽  
pp. 1828-1830 ◽  
Author(s):  
Stephen V. Evans ◽  
James Trotter
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Direct Methods ◽  
Membered Ring ◽  
Full Matrix ◽  
Bond Lengths ◽  
Compound C ◽  
Tetracyclic System ◽  
Atom Bond

Crystals of the title compound, C17H24O2, are monoclinic, P21/c, a = 10.395(2), b = 10.980(1), c = 13.181(3) Å, β = 113.55(1)°, Z = 4. The structure was solved by direct methods and refined by full-matrix least-squares to R = 0.051 for 1622 reflections with I ≥ 3σ(I). The molecule contains a tetracyclic system of three six-membered rings and one five-membered ring; the structure exhibits disorder of one C atom. Bond lengths and angles are normal.

Crystal structure of semiorganic antimony thiourea bromide monohydrate crystals: a redetermination

2009 ◽  
Vol 87 (4) ◽  
pp. 345-348 ◽  
Author(s):  
Mahesha K. Upadhya ◽  
N. K. Udayashankar
Keyword(s):  
Crystal Structure ◽  
Single Crystals ◽  
Room Temperature ◽  
Direct Methods ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Orthorhombic Space Group ◽  
Cell Parameters ◽  
Evaporation Technique ◽  
R Value

The growth of antimony thiourea bromide monohydrate (ATBM) single crystals by evaporation technique at room temperature is reported here. Antimony thiourea bromide monohydrate crystallizes in the orthorhombic space group Cmca with unit cell parameters a = 12.320(7) Å, b = 11.668(7) Å, c = 18.615(11), and z = 8. The structure has been solved by direct methods and refined to a final R value of 0.0239.

scholarly journals Redetermination of 2-methyl-4-nitropyridineN-oxide

2014 ◽  
Vol 70 (4) ◽  
pp. o426-o427
Author(s):  
Max Peukert ◽  
Wilhelm Seichter ◽  
Edwin Weber
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Mirror Plane ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Compound C ◽  
Planar Conformation

An improved crystal structure of the title compound, C6H6N2O3, is reported. The structure, previously solved [Liet al.(1987).Jiegou Huaxue (Chin. J. Struct. Chem.),6, 20–24] in the orthorhombic space groupPca21and refined toR= 0.067, has been solved in the orthorhombic space groupPbcmwith data of enhanced quality, giving an improved structure (R= 0.0485). The molecule adopts a planar conformation with all atoms lying on a mirror plane. The crystal structure is composed of molecular sheets extending parallel to theabplane and connectedviaC—H...O contacts involving ring H atoms and O atoms of theN-oxide and nitro groups, while van der Waals forces consolidate the stacking of the layers.

scholarly journals Crystal structure of 2-[bis(benzylsulfanyl)methyl]-6-methoxyphenol

2020 ◽  
Vol 76 (4) ◽  
pp. 484-487
Author(s):  
Abhinav Raghuvanshi ◽  
Lena Knauer ◽  
Lydie Viau ◽  
Michael Knorr ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Coordination Chemistry ◽  
Title Compound ◽  
Dihedral Angles ◽  
Orthorhombic Space Group ◽  
Bridging Ligand ◽  
Compound C ◽  
Unit Form ◽  
Phenyl Rings

The title compound, C22H22O2S2, 1, represents an example of an ortho-vanillin-based functionalized dithioether, which could be useful as a potential chelating ligand or bridging ligand for coordination chemistry. This dithioacetal 1 crystallizes in the orthorhombic space group Pbca. The phenyl rings of the benzyl groups and that of the vanillin unit form dihedral angles of 35.38 (6) and 79.77 (6)°, respectively. The crystal structure, recorded at 100 K, displays both weak intramolecular O—H...O and intermolecular O—H...S hydrogen bonding.

scholarly journals Crystal structure of 1-methyl-4-methylsulfanyl-1H-pyrazolo[3,4-d]pyrimidine

2014 ◽  
Vol 70 (12) ◽  
pp. o1281-o1281 ◽  
Author(s):  
Mohammed El Fal ◽  
Youssef Ramli ◽  
El Mokhtar Essassi ◽  
Mohamed Saadi ◽  
Lahcen El Ammari
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Three Dimensional ◽  
Pyrimidine Ring ◽  
Ring System ◽  
Dimensional Structure ◽  
Mirror Plane ◽  
Three Dimensional Structure ◽  
Π Interactions ◽  
Compound C

In the title compound, C7H8N4S, the non-H atoms of the pyrazolo[3,4-d]pyrimidine ring system and the methylsulfanyl group lie on a crystallographic mirror plane. In the crystal, molecules are linkedviaa number of π–π interactions [centroid–centroid distances vary from 3.452 (7) to 3.6062 (8) Å], forming a three-dimensional structure.

Redefinition of satimolite

2018 ◽  
Vol 82 (5) ◽  
pp. 1033-1047 ◽  
Author(s):  
Igor V. Pekov ◽  
Natalia V. Zubkova ◽  
Dmitry A. Ksenofontov ◽  
Nikita V. Chukanov ◽  
Vasiliy O. Yapaskurt ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Rietveld Method ◽  
Three Dimensional ◽  
Direct Methods ◽  
Salt Dome ◽  
Unit Cell ◽  
Unit Cell Parameters ◽  
Cell Parameters ◽  
Octahedral Clusters

ABSTRACTThe borate mineral satimolite, which was first described in 1969 and remained poorly-studied until now, has been re-investigated (electron microprobe analysis, single-crystal and powder X-ray diffraction studies, crystal-structure determination, infrared spectroscopy) and redefined based on the novel data obtained for the holotype material from the Satimola salt dome and a recently found sample from the Chelkar salt dome, both in North Caspian Region, Western Kazakhstan. The revised idealized formula of satimolite is KNa2(Al5Mg2)[B12O18(OH)12](OH)6Cl4·4H2O (Z = 3). The mineral is trigonal, space group R$\bar{3}$m, unit-cell parameters are: a = 15.1431(8), c = 14.4558(14) Å and V = 2870.8(4) Å3 (Satimola) and a = 15.1406(4), c = 14.3794(9) Å and V = 2854.7(2) Å3 (Chelkar). The crystal system and unit-cell parameters are quite different from those reported previously. The crystal structure of the sample from Chelkar was solved based on single-crystal data (direct methods, R = 0.0814) and the structure of the holotype from Satimola was refined on a powder sample by the Rietveld method (Rp = 0.0563, Rwp = 0.0761 and Rall = 0.0667). The structure of satimolite is unique for minerals. It contains 12-membered borate rings [B12O18(OH)12] in which BO3 triangles alternate with BO2(OH)2 tetrahedra sharing common vertices, and octahedral clusters [M7O6(OH)18] with M = Al5Mg2 in the ideal case, with sharing of corners between rings and clusters to form a three-dimensional heteropolyhedral framework. Each borate ring is connected with six octahedral clusters: three under the ring and three over the ring. Large ellipsoidal cages in the framework host Na and K cations, Cl anions and H2O molecules.

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