Information card for entry 2003772

Structure parameters

• Common name: tetrachlorophenyl
• Formula: C12 H5 Cl4 N S
• Calculated formula: C12 H5 Cl4 N S
• SMILES: Clc1c(c(Cl)c(Cl)cc1Cl)C(C#N)c1cscc1
• Title of publication: α-(2,3,5,6-Tetrachlorophenyl)-α-(3-thienyl)acetonitrile and α-(3-Methoxyphenyl)-α-(2,3,4,5,6-pentachlorophenyl)acetonitrile
• Authors of publication: Zhang, H.; Refat, H. M.; Biehl, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1667 - 1670
• a: 9.288 ± 0.002 Å
• b: 10.809 ± 0.002 Å
• c: 13.379 ± 0.002 Å
• α: 90°
• β: 100.91 ± 0.01°
• γ: 90°
• Cell volume: 1318.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections: 0.131
• Weighted residual factors for significantly intense reflections: 0.114
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No