Information card for entry 4116013

Structure parameters

• Chemical name: 4,4,5,5,6,6-Hexafluoro-9α,9β- dimethyl-2,8-diphenyl-5,6,9a,9b-tetrahydro- 4H-cyclopenta[e]benzo[2,1-b:3,4-b']dithiophene
• Formula: C27 H18 F6 S2
• Calculated formula: C27 H18 F6 S2
• 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: 11.77 ± 0.004 Å
• b: 12.023 ± 0.005 Å
• c: 9.626 ± 0.003 Å
• α: 94.45 ± 0.03°
• β: 95.89 ± 0.03°
• γ: 60.07 ± 0.03°
• Cell volume: 1173.7 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1538
• Weighted residual factors for significantly intense reflections: 0.1263
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No