Information card for entry 2229654

Structure parameters

• Chemical name: 4-{2-[5-(3,5-Difluorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5- hexafluorocyclopent-1-en-1-yl}-1,5-dimethylpyrrole-2-carbonitrile
• Formula: C23 H14 F8 N2 S
• Calculated formula: C23 H14 F8 N2 S
• SMILES: s1c(c2cc(F)cc(F)c2)cc(c1C)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(n(c(c1)C#N)C)C
• Title of publication: 4-{2-[5-(3,5-Difluorophenyl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl}-1,5-dimethylpyrrole-2-carbonitrile
• Authors of publication: Liu, Gang; Wang, Xiao-mei; Fan, Cong-bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o939
• a: 11.873 ± 0.002 Å
• b: 12.063 ± 0.002 Å
• c: 16.208 ± 0.003 Å
• α: 90°
• β: 109.225 ± 0.003°
• γ: 90°
• Cell volume: 2191.9 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes