Information card for entry 2208378

Structure parameters

• Chemical name: 1,2-Bis(2-ethyl-5-hydroxymethyl-3-thienyl)-3,3,4,4,5,5- hexafluorocyclopent-1-ene
• Formula: C19 H18 F6 O2 S2
• Calculated formula: C19 H18 F6 O2 S2
• SMILES: OCc1cc(c(s1)CC)C1=C(c2cc(sc2CC)CO)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 1,2-Bis(2-ethyl-5-hydroxymethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene, a new photochromic diarylethene compound
• Authors of publication: Yang, Tian-She; Pu, Shou-Zhi; Luo, Fu-Sheng; Xu, Jing-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1136 - o1138
• a: 12.902 ± 0.002 Å
• b: 8.6229 ± 0.0014 Å
• c: 18.972 ± 0.003 Å
• α: 90°
• β: 101.588 ± 0.003°
• γ: 90°
• Cell volume: 2067.7 ± 0.6 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: 0.0921
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes