Information card for entry 4116012

Structure parameters

• Common name: 1,2-bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene
• Chemical name: 3-(3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenyl(3-thienyl))cyclopent-1- enyl)-2-methyl-5-phenylthiophene
• Formula: C27 H18 F6 S2
• Calculated formula: C27 H18 F6 S2
• SMILES: s1c(c(C2=C(c3cc(sc3C)c3ccccc3)C(F)(F)C(F)(F)C2(F)F)cc1c1ccccc1)C
• Title of publication: Photochromism of 1,2-Bis(2-methyl-5-phenyl-3-thienyl)perfluorocyclopentene in a Single-Crystalline Phase
• Authors of publication: Masahiro Irie; Thorsten Lifka; Seiya Kobatake; Nobuo Kato
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 4871 - 4876
• a: 18.786 ± 0.002 Å
• b: 11.7616 ± 0.0014 Å
• c: 21.675 ± 0.003 Å
• α: 90°
• β: 96.323 ± 0.002°
• γ: 90°
• Cell volume: 4760 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No