Information card for entry 2223442

Structure parameters

• Chemical name: 3-(4-{3,3,4,4,5,5-Hexafluoro-2-[5-(3-methoxyphenyl)-2-methyl-3- thienyl]cyclopent-1-enyl}-5-methyl-2-thienyl)benzonitrile
• Formula: C29 H19 F6 N O S2
• Calculated formula: C29 H19 F6 N O S2
• SMILES: COc1cccc(c1)c1sc(c(c1)C1=C(c2cc(sc2C)c2cccc(c2)C#N)C(C(C1(F)F)(F)F)(F)F)C
• Title of publication: 3-(4-{3,3,4,4,5,5-Hexafluoro-2-[5-(3-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-enyl}-5-methyl-2-thienyl)benzonitrile
• Authors of publication: Chen, An-yin; Le, Zhang-Gao; Liu, Gang; Pu, Shou-Zhi; Fan, Cong-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2352
• a: 8.6134 ± 0.0011 Å
• b: 11.5938 ± 0.0015 Å
• c: 14.5281 ± 0.0019 Å
• α: 68.346 ± 0.002°
• β: 88.783 ± 0.002°
• γ: 82.158 ± 0.002°
• Cell volume: 1335.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes