Information card for entry 2210363

Structure parameters

• Chemical name: 1-[5-(4-Chlorophenyl)-2-methyl-3-thienyl]-2-(2,5-dimethyl-3-thienyl)- 3,3,4,4,5,5-hexafluorocyclopent-1-ene
• Formula: C22 H15 Cl F6 S2
• Calculated formula: C22 H15 Cl F6 S2
• Title of publication: 1-[5-(4-Chlorophenyl)-2-methyl-3-thienyl]-2-(2,5-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Pu, Shou-Zhi; Zheng, Tong; Xu, Jing-Kun; Liu, Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3986 - o3988
• a: 21.232 ± 0.003 Å
• b: 9.0912 ± 0.0013 Å
• c: 11.1534 ± 0.0017 Å
• α: 90°
• β: 98.243 ± 0.002°
• γ: 90°
• Cell volume: 2130.6 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0761
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes