Information card for entry 4115938

Structure parameters

• Chemical name: 8,8,9,9,10,10-hexafluoro-trans-1,2,4,14-tetramethyl-3,15-dithiatetracyclo[10 .3.0 pentadeca-4,6(7),11(12),13-tetraene
• Formula: C17 H14 F6 S2
• Calculated formula: C17 H14 F6 S2
• SMILES: S1[C@@]2(C(=C3C(F)(F)C(F)(F)C(F)(F)C3=C3[C@]2(SC(=C3)C)C)C=C1C)C.S1[C@]2(C(=C3C(F)(F)C(F)(F)C(F)(F)C3=C3[C@@]2(SC(=C3)C)C)C=C1C)C
• Title of publication: X-ray Crystallographic Study on Single-Crystalline Photochromism of Bis(2,5-dimethyl-3-thienyl)perfluorocyclopentene
• Authors of publication: Taro Yamada; Seiya Kobatake; Keishi Muto; Masahiro Irie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 1589 - 1592
• a: 6.2192 ± 0.0009 Å
• b: 24.52 ± 0.004 Å
• c: 11.3026 ± 0.0016 Å
• α: 90°
• β: 103.667 ± 0.003°
• γ: 90°
• Cell volume: 1674.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No