Information card for entry 2015182

Structure parameters

• Chemical name: 1-(2-Methyl-5-phenyl-3-thienyl)-2-(3-methyl-5-phenyl-2-thienyl)-3,3,4,4,5,5- hexafluorocyclopent-1-ene
• Formula: C27 H18 F6 S2
• Calculated formula: C27 H18 F6 S2
• SMILES: s1c(C2=C(C(F)(F)C(F)(F)C2(F)F)c2c(sc(c2)c2ccccc2)C)c(cc1c1ccccc1)C
• Title of publication: 1-(2-Methyl-5-phenyl-3-thienyl)-2-(3-methyl-5-phenyl-2-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a novel photochromic hybrid diarylethene
• Authors of publication: Pu, Shou-Zhi; Liu, Gang; Chen, Bing; Wang, Ru-Ji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o599 - o601
• a: 11.5406 ± 0.0012 Å
• b: 9.2179 ± 0.0007 Å
• c: 22.432 ± 0.002 Å
• α: 90°
• β: 90.263 ± 0.008°
• γ: 90°
• Cell volume: 2386.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes