The Structure of Triketones in the Solid-State. The Crystal-Structure of 1,5-Diphenylpentane-1,3,5-Trione

1987 ◽  
Vol 40 (6) ◽  
pp. 1127 ◽  
Author(s):  
R Ceaolivares ◽  
I Rodriguez ◽  
MJ Rosales ◽  
RA Toscano
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Direct Methods ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
R Value

The crystal structure of 1,5-diphenylpentane-1,3,5-trione was determined, C17F14O3, M266.14, orthorhombic, space group Pbca , a 8.602(2), b 10.398(2), c 30.010(10) �, V 2684 14 �3, p(ca1c) 1.317g cm-3, Z 8, F(000) 1120, �(Cu Ka) 6.91 cm-l. The structure was solved by direct methods and refined to a final R value of 0.040 for 1539 unique reflections. The molecules of the compound are found in the dienol form.

Crystal structure of N,N '-Ethylenebis(1,1,1-Trifluoro-4-iminopentan-2-one)

1984 ◽  
Vol 37 (4) ◽  
pp. 879 ◽  
Author(s):  
R Cea-Olivares ◽  
I Rodriguez ◽  
MJ Rosales ◽  
A Toscano
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Monoclinic Space Group ◽  
Enamino Ketone ◽  
Space Group ◽  
R Value ◽  
Intramolecular Hydrogen

The crystal structure of N,N'-ethylenebis(1,1,1-trifluoro-4-iminopentan-2-one) (tfaen) was determined: C12H14F6N2O2, M 342.04, monoclinic, space group P21/n, a 6.939(2), b 20.529(5), c 10.662(2) �, V 1507.84 �3 β 96.87(2)�, p(calc.) 1.506 g cm-3 (Z = 4), F(000)680, �(Cu Kα) 13.15 cm-1. The structure was solved by direct methods and refined to a final R value of 0.073 for 1198 unique reflections. Discrete molecules in the crystal are characterized by a conjugated enamino ketone structure with intramolecular hydrogen bridges.

The Crystal Structure of Dimedone

1975 ◽  
Vol 53 (7) ◽  
pp. 1046-1050 ◽  
Author(s):  
Ishwar Singh ◽  
Crispin Calvo
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Least Squares ◽  
Direct Methods ◽  
Monoclinic Symmetry ◽  
Enolic Form ◽  
Full Matrix ◽  
Space Group ◽  
Least Squares Techniques

Dimedone, C8H12O2, crystallizes with monoclinic symmetry, a = 10.079(7), b = 6.835(3), c = 12.438(4) Å, β = 110.24(5)°, space group P21/n and Z = 4. The structure of this compound was solved by direct methods and refined by full-matrix least-squares techniques using 1205 unique reflections to a final R of 0.047. In the solid state it exists in the enolic form and these molecules pack in the crystal in systems of infinite chains linked together by hydrogen bonds in the y direction. These results are virtually the same as recently reported by Semmingsen.

Mono- and difunctional furan-based 1,2,3,5-dithiadiazolyl radicals; preparation and solid state structures of 2,5-[(S2N2C)OC4H2(CN2S2)] and 2,5-[(S2N2C)OC4H2(CN)]

1992 ◽  
Vol 70 (3) ◽  
pp. 919-925 ◽  
Author(s):  
A. Wallace Cordes ◽  
Charles M. Chamchoumis ◽  
Robin G. Hicks ◽  
Richard T. Oakley ◽  
Kelly M. Young ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Crystal Structures ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
The Mean ◽  
Solid State Structures ◽  
Solid State Characterization

The preparation and solid state characterization of the bifunctional radical furan-2,5-bis(1,2,3,5-dithiadiazolyl) 2,5-[(S2N2C)OC4H2(CN2S2)] and the related monofunctional radical 2-cyanofuran-5-(1,2,3,5-dithiadiazolyl) 2,5-[(S2N2C)OC4H2(CN)] are described. The crystal structure of 2,5-[(S2N2C)OC4H2(CN2S2)] is orthorhombic, space group Pna21, and consists of interleaved arrays of dimers, for which the mean interannular [Formula: see text] contact is 3.137 Å. The crystal structure of the monofunctional radical 2,5-[(S2N2C)OC4H2(CN)] is monoclinic, space group P21/n, and consists of a ribbon-like network of dimers (mean interannular [Formula: see text] interconnected by close head-to-tail [Formula: see text] contacts. The dimer units form stacks parallel to z, with a mean interdimer [Formula: see text] separation of 3.956 Å. The similarities and differences between these two crystal structures and those of related benzene-substituted systems are discussed. Keywords: dithiadiazolyl radicals, furan-based diradicals, cyanofuran-based radicals, radical dimers, crystal structures.

Crystal structure of 1,6-anhydro-1(6)-thio-β-D-glucopyranose S-oxide

1991 ◽  
Vol 56 (10) ◽  
pp. 2169-2174 ◽  
Author(s):  
Jiří Novotný ◽  
Jaroslav Podlaha ◽  
Miloslav Černý
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Title Compound ◽  
Direct Methods ◽  
Orthorhombic Space Group ◽  
Space Group

The crystals of the title compound are orthorhombic, space group P212121, a = 6.193(1), b = 6.3734(7), c = 38.553(6)Å, Z = 8. The structure was solved by direct methods and refined to R = 0.035 for 1 460 independent reflections. It is composed of two crystallographically independent but chemically almost identical molecules. The structure is stabilized by hydrogen bonding characterized by strong participation of the sulfoxide groups. A comparison with the structure of the thio derivative demonstrates that the exo-sulfoxide oxygen influences very little the overall conformation of the bicyclic skeleton.

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.

Insights into the van der Waals Radius of Low-Spin Ni(ii) fromMolecular Mechanics Studies and the Crystal Structures of [Ni(cis-cyclohexane-1,3-diamine)2]Cl2, [Ni{(R)-5,5,7-trimethyl-1,4-diazacycloheptane}2]Cl2·H2O and [Ni(5,7-dimethyl-1,4-diazacycloheptane)2](ClO4)2. Synthesis of 5,7-Dimethyl-1,4-diazacycloheptane and an Improved Synthesis of cis-Cyclohexane-1,3-diamine

2002 ◽  
Vol 55 (8) ◽  
pp. 523 ◽  
Author(s):  
V. P. Munk ◽  
S. T. Cham ◽  
R. R. Fenton ◽  
R. K. Hocking ◽  
T. W. Hambley
Keyword(s):  
Solid State ◽  
Molecular Mechanics ◽  
Crystal Structures ◽  
Van Der Waals ◽  
Monoclinic Space Group ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
R Value ◽  
Shed Light

The structures of three bis(diamine)nickel(II) complexes, chosen to shed light on the van der Waals radius of nickel(II), are described. [Ni(cis-1,3-chxn)2]Cl2 (cis-1,3-chxn = cis-cyclohexane-1,3-diamine) crystallizes in the monoclinic space group P21/n, with a 6.397(2), b 16.463(4), c 7.229(2) Å, b 90.70(2)�, and its structure has been refined to an R value of 0.031 on 1214F. [Ni{(R)-tmdz}2]Cl2�H2O (tmdz = 5,5,7-trimethyl-1,4-diazacycloheptane) crystallizes in the orthorhombic space group P212121, with a 10.678(1), b 11.073(5), c 17.968(6) Å, and its structure has been refined to an R value of 0.031 on 1586F. [Ni(dmdz)2](ClO4)2 (dmdz = 5,7-dimethyl-1,4-diaza- cycloheptane) crystallizes in the monoclinic space group P21/n, with a 9.582(1), b 10.390(2), c 11.817(3) Å, β 96.19(2)�, and its structure has been refined to an R value of 0.059 on 817F. In all three structures, short Ni���H and Ni���C interactions, ranging from 2.37 to 2.61 Å and 2.99 to 3.03 Å, respectively, are observed. Using molecular mechanics modelling to reproduce these separations, we have arrived at a van der Waals radius of 1.35 Å for low-spin nickel(ii). Analysis of Ni���O contacts in the solid state leads to a van der Waals radius of about 1.26 Å, which is consistent with the molecular mechanics derived value since these are usually longer.

scholarly journals Darstellung und Kristallstruktur von Tl2TiS4 : Ein Perthiotitanat(IV) mit ∞1-[TiS42-]-Ketten Preparation and Crystal Structure of Tl2TiS4 : A Perthiotitanate(IV) with ∞1-[TiS42-]-Chains

1985 ◽  
Vol 40 (2) ◽  
pp. 229-234 ◽  
Author(s):  
Kurt O. Klepp
Keyword(s):  
Crystal Structure ◽  
Direct Methods ◽  
Single Bond ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Distorted Octahedra ◽  
Relationship Of ◽  
The Relationship ◽  
Anionic Groups

Abstract Tl2TiS4 is orthorhombic, space group Pbca, with a = 22.176(7), b = 9.484(4), c = 6.3977(9) Å, Z = 8. The crystal structure was solved by direct methods and refined to a conventional R of0.058 for 704 reflections with I ≥3σ(I). The crystal structure is characterized by infinite perthioanions, ∞1-[TiS 4/2 (S2)2- ], which are separated by Tl+ -cations. The anion chains are built up by distorted octahedra which share two skew edges to form infinite cis-chains running along [001], The two unshared S-atoms of each octahedron are connected via a S -S-single bond of 2.10 Å length. The crystal structure is described as a mixed packing of TI-and S-atoms, composed of puckered TlS2 -layers, in which the Ti-atoms occupy the octahedral interstices. The relationship of the ∞1-[TiS42- -]-chains to the anionic groups of Cs2TiS3 is discussed.

Polysulfonylamine, XXXI. Kristallstruktur von (1-Trichlormethylthio- 4-dimethylaminopyridinium)dimesylamid bei -95 °C / Polysulfonylamines, XXXI. Crystal Structure of 1-Trichloromethylthio- 4-dimethylaminopyridinium Dimesylamide at -95 °C

1992 ◽  
Vol 47 (3) ◽  
pp. 441-444 ◽  
Author(s):  
Peter G. Jones ◽  
Martina Näveke ◽  
Armand Blaschette
Keyword(s):  
Crystal Structure ◽  
Double Bond ◽  
Solid State ◽  
Bond Length ◽  
Title Compound ◽  
Ring Plane ◽  
Dimethylamino Group ◽  
Space Group ◽  
Bond Lengths ◽  
R Value

Abstract The crystal structure of the title compound was determined at -9 5 °C. It crystallizes in space group P1̄ with a = 577.5(3), b = 820.2(3), c = 1916.6(8) pm, α = 83.34(2), β = 82.83(2), γ = 83.61(2)° and Z = 2. The final R value was 0.034 for 3019 unique observed reflections. The presence of aggregates of four ions (two cations and two an­ ions) in the solid state is observed, with short cat-ion-anion contacts SII ⋯ O (290 pm) and Cl ⋯ O (298 pm). The bond lengths of the 4-dimethylaminopyridinium moiety of the cation suggest a semiquinoid resonance form with a double bond to the nitrogen of the dimethylamino group and two localized double bonds in the ring. The ring, the dimethylamino group (except H atoms) and the Sn atom are coplanar. The SII -N bond length is 170.3 pm, the N -SII -C angle 99.6°. The SII -C bond is approximately perpendicular to the ring plane.

Determination of an organic crystal structure with the aid of topochemical and related considerations: correlation of the molecular and crystal structures of α-benzylidene-γ-butyrolactone and 2-benzylidenecyclopentanone with their solid state photoreactivity

1985 ◽  
Vol 397 (1812) ◽  
pp. 157-181 ◽  
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Direct Methods ◽  
Nearest Neighbour ◽  
Space Group ◽  
Energy Evaluation ◽  
Evaluation Procedures ◽  
Directional Preference ◽  
The Difference

The crystal structure of α-benzylidene-γ-butyrolactone 2, can be deter­mined with the aid of atom-atom pairwise energy evaluation procedures, because its (previously reported) solid state photoreactivity coupled with topochemical principles, greatly restricts the number of possible orientations of the molecule in the unit cell. Crystals of lactone 2 are monoclinic with space group P2 1 /n and with Z = 4, a = 11.014(2), b = 5.959(1), c = 14.286(5), β = 108.05(2). Refinement on 846 non-zero reflections led to an R (reliability) of 0.046. In contrast, the isoelectronic ketone 2-benzylidenecyclopentanone (3) is photostable, and crystallizes in the same space group with Z = 4, a = 7.466(4), b = 6.821(4), c = 19.005(1), β = 94.14(1). The structure of 3 was solved by direct methods and refined on 1037 non-zero reflections to an R of 0.036. The difference between the two structures can be rationalized in terms of intramolecular conformation and weak C-H. . . O hydrogen bonding. Differences in the solid state photoreactivities of the two compounds can be related to the extent of orbital overlap between ‘potentially reactive’ double bonds on nearest neighbour molecules that are related by inversion. Compound 2 reacts in the solid state topochemically but not topotactically showing directional preference, while 3, which has reduced orbital overlap, is photostable.

scholarly journals A new cadmium(II) coordination polymer constructed by 2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]-phenanthroline and 1,3-benzenecarboxylate: Synthesis, crystal structure, thermal behavior and luminescent property

2014 ◽  
Vol 79 (6) ◽  
pp. 669-676 ◽  
Author(s):  
Zhi-Guo Kong ◽  
Sheng-Nan Guo ◽  
Ying-Xue Zhao ◽  
Dan Song
Keyword(s):  
Crystal Structure ◽  
Solid State ◽  
Coordination Polymer ◽  
Thermal Behavior ◽  
Luminescent Property ◽  
Room Temperature ◽  
Hydrothermal Condition ◽  
Orthorhombic Space Group ◽  
Ladder Structure ◽  
Space Group

A new Cd(II) coordination polymer, namely, [Cd2(Cl)(1,3-BDC)1.5(L)2]?1.25H2O (1) (L = 2-(2-chloro-6-fluorophenyl)-1H-imidazo[4,5-f][1,10]phenanthroline and 1,3-BDC = 1,3-benzenedicarboxylate), has been synthesized under hydrothermal condition. The crystal of 1 belongs to orthorhombic, space group P bcn with a = 31.3116(19) ?, b = 13.5485(8) ?, c = 22.9850(15) ?, ? = 90?, ? = 90?, ? = 90?, C50H28.5Cd2Cl3F2N8O7.25, Mr = 1226.46, V = 9750.8(10) ?3, Z = 8, Dc = 1.671 g/cm3, S = 1.038, ?(MoK?) = 1.106 mm-1, F(000) = 4860, R = 0.0585 and wR = 0.1485. Compound 1 shows a 1D ladder structure. Further, neighboring 1D ladders are joined together by ????? interactions to result in a 2D supramolecular layer. The thermal behavior of 1 has been characterized. In addition, its luminescent property has been studied in solid state at room temperature.

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