Information card for entry 2003773

Structure parameters

• Common name: pentachlorophenyl
• Formula: C15 H8 Cl5 N O
• Calculated formula: C15 H8 Cl5 N O
• SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)C(C#N)c1cc(ccc1)OC
• 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: 7.681 ± 0.002 Å
• b: 8.78 ± 0.002 Å
• c: 12.761 ± 0.003 Å
• α: 100.24 ± 0.02°
• β: 99.65 ± 0.02°
• γ: 108.39 ± 0.02°
• Cell volume: 780.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections: 0.105
• Weighted residual factors for significantly intense reflections: 0.075
• Goodness-of-fit parameter for all reflections: 1.016
• Goodness-of-fit parameter for significantly intense reflections: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No