Information card for entry 2218431

Structure parameters

• Chemical name: 3,3,4,4,5,5-hexafluoro-1,2-bis[5-(2-fluoro-4'-undecyloxybiphenyl-4-yl)-2- methyl-3-thienyl]cyclopentene
• Formula: C61 H68 F8 O2 S2
• Calculated formula: C61 H68 F8 O2 S2
• SMILES: CCCCCCCCCCCOc1ccc(cc1)c1c(F)cc(cc1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2cc(F)c(cc2)c2ccc(cc2)OCCCCCCCCCCC)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 3,3,4,4,5,5-Hexafluoro-1,2-bis[5-(2-fluoro-4'-undecyloxybiphenyl-4-yl)-2-methyl-3-thienyl]cyclopentene
• Authors of publication: Frigoli, Michel; Marrot, Jérôme; Mehl, Georg H.; Larpent, Chantal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o962
• a: 10.2324 ± 0.0015 Å
• b: 10.9626 ± 0.0016 Å
• c: 24.468 ± 0.004 Å
• α: 77.083 ± 0.007°
• β: 85.576 ± 0.01°
• γ: 89.924 ± 0.007°
• Cell volume: 2666.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes