Information card for entry 4116322

Structure parameters

• Chemical name: 8,8,9,9,10,10-hexafluoro-1,2,4,14-tetramethyl-3,15-dithiatetracyclo[10.3.0.0^2,6^.0^7,11^]pentadeca-4,6(7),11(12),13-tetraene
• Formula: C17 H14 F6 S2
• Calculated formula: C17 H14 F6 S2
• SMILES: S1[C@@]2([C@]3(SC(=CC3=C3C(=C2C=C1C)C(F)(F)C(F)(F)C3(F)F)C)C)C.S1[C@]2([C@@]3(SC(=CC3=C3C(=C2C=C1C)C(F)(F)C(F)(F)C3(F)F)C)C)C
• Title of publication: Photochromism of 1,2-Bis(2,5-dimethyl-3-thienyl)perfluoro- cyclopentene in a Single Crystalline Phase
• Authors of publication: Seiya Kobatake; Taro Yamada; Kingo Uchida; Nobuo Kato; Masahiro Irie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2380 - 2386
• a: 6.3533 ± 0.0015 Å
• b: 24.75 ± 0.006 Å
• c: 11.46 ± 0.003 Å
• α: 90°
• β: 104.891 ± 0.004°
• γ: 90°
• Cell volume: 1741.5 ± 0.7 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 304 ± 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: 0.1811
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No