Information card for entry 2207598

Structure parameters

• Chemical name: 3,3,4,4,5,5-Hexafluoro-1,2-bis(3-methyl-5-phenyl-2-thienyl)cyclopent-1-ene
• Formula: C27 H18 F6 S2
• Calculated formula: C27 H18 F6 S2
• SMILES: Cc1cc(sc1C1=C(c2sc(cc2C)c2ccccc2)C(C(C1(F)F)(F)F)(F)F)c1ccccc1
• Title of publication: 3,3,4,4,5,5-Hexafluoro-1,2-bis(3-methyl-5-phenyl-2-thienyl)cyclopent-1-ene, a new photochromic diarylethene compound
• Authors of publication: Pu, Shou-Zhi; Fan, Cong-Bin; Chen, Bing; Wang, Ru-Ji; Xu, Jing-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4369 - o4371
• a: 18.252 ± 0.002 Å
• b: 17.012 ± 0.002 Å
• c: 16.073 ± 0.002 Å
• α: 90°
• β: 103.686 ± 0.003°
• γ: 90°
• Cell volume: 4849 ± 1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes