Information card for entry 2209620

Structure parameters

• Chemical name: 1,2-Bis[5-(3,5-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5- hexafluorocyclopent-1-ene
• Formula: C27 H14 F10 S2
• Calculated formula: C27 H14 F10 S2
• SMILES: Fc1cc(F)cc(c1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2cc(F)cc(c2)F)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 1,2-Bis[5-(3,5-difluorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Liu, Gang; Zheng, Tong; Pu, Shou-Zhi; Xu, Jing-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2877 - o2879
• a: 13.582 ± 0.002 Å
• b: 11.552 ± 0.002 Å
• c: 16.127 ± 0.003 Å
• α: 90°
• β: 99.019 ± 0.003°
• γ: 90°
• Cell volume: 2499 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes