Information card for entry 2209515

Structure parameters

• Chemical name: 3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(3-methoxyphenyl)-3-methyl-2- thienyl]cyclopent-1-ene
• Formula: C29 H22 F6 O2 S2
• Calculated formula: C29 H22 F6 O2 S2
• SMILES: COc1cccc(c1)c1sc(c(c1)C)C1=C(c2sc(cc2C)c2cccc(c2)OC)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(3-methoxyphenyl)-3-methyl-2-thienyl]cyclopent-1-ene
• Authors of publication: Yang, Tian-She; Xu, Chun-Yan; Tu, Yuan-Ming; Pu, Shou-Zhi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2617 - o2619
• a: 7.8013 ± 0.0011 Å
• b: 26.675 ± 0.004 Å
• c: 12.9844 ± 0.0018 Å
• α: 90°
• β: 92.654 ± 0.003°
• γ: 90°
• Cell volume: 2699.2 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No