Information card for entry 4116266

Structure parameters

• Chemical name: 1,2-diethyl-8,8,9,9,10,10-hexafluoro-4,14-diphenyl-3,15-dithiatetracyclo-[10.3.0.0^2,6^.0^7,11^] pentadeca-4,6(7),11(12),13-tetraene
• Formula: C29 H22 F6 S2
• Calculated formula: C29 H22 F6 S2
• SMILES: S1[C@]2(C(C=C1c1ccccc1)=C1C(F)(F)C(F)(F)C(F)(F)C1=C1[C@@]2(SC(=C1)c1ccccc1)CC)CC.S1[C@@]2(C(C=C1c1ccccc1)=C1C(F)(F)C(F)(F)C(F)(F)C1=C1[C@]2(SC(=C1)c1ccccc1)CC)CC
• Title of publication: Photochromism of 1,2-Bis(2-ethyl-5-phenyl-3-thienyl)perfluorocyclopentene in a Single-Crystalline Phase. Conrotatory Thermal Cycloreversion of the Closed-Ring Isomer
• Authors of publication: Seiya Kobatake; Katsunori Shibata; Kingo Uchida; Masahiro Irie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 12135 - 12141
• a: 29.762 ± 0.006 Å
• b: 12.427 ± 0.002 Å
• c: 13.424 ± 0.003 Å
• α: 90°
• β: 100.719 ± 0.003°
• γ: 90°
• Cell volume: 4878.3 ± 1.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No