Information card for entry 2207833

Structure parameters

• Chemical name: 3,3,4,4,5,5-Hexafluoro-1,2-bis[2-methyl-5-(3-methylphenyl)-3- thienyl]cyclopent-1-ene
• Formula: C29 H22 F6 S2
• Calculated formula: C29 H22 F6 S2
• SMILES: Cc1cccc(c1)c1cc(c(s1)C)C1=C(c2cc(sc2C)c2cccc(c2)C)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 3,3,4,4,5,5-Hexafluoro-1,2-bis[2-methyl-5-(3-methylphenyl)-3-thienyl]cyclopent-1-ene, a new photochromic diarylethene compound
• Authors of publication: Pu, Shou-Zhi; Yang, Tian-She; Chen, Bing; Xu, Jing-kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o279 - o281
• a: 11.9825 ± 0.0016 Å
• b: 9.2708 ± 0.0012 Å
• c: 22.935 ± 0.003 Å
• α: 90°
• β: 92.934 ± 0.002°
• γ: 90°
• Cell volume: 2544.4 ± 0.6 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: 0.0795
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes