Information card for entry 2208638

Structure parameters

• Chemical name: 1-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methyl- 3-thienyl)cyclopent-1-ene
• Formula: C17 H12 F6 O S2
• Calculated formula: C17 H12 F6 O S2
• SMILES: O=Cc1cc(c(s1)C)C1=C(c2cc(sc2C)C)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 1-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-2-(5-formyl-2-methyl-3-thienyl)cyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Pu, Shou-Zhi; Luo, Fu-Sheng; Wang, Ru-Ji; Yang, Tian-She
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1194 - o1196
• a: 17.1836 ± 0.0015 Å
• b: 8.8408 ± 0.0008 Å
• c: 11.6536 ± 0.0016 Å
• α: 90°
• β: 93.342 ± 0.009°
• γ: 90°
• Cell volume: 1767.4 ± 0.3 ų
• Cell temperature: 295 ± 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: 0.1365
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes