Information card for entry 2212264

Structure parameters

• Chemical name: 1-[5-(2-Chlorophenyl)-2-methyl-3-thienyl]-2-(2,5-dimethyl-3-thienyl)- 3,3,4,4,5,5-hexafluorocyclopent-1-ene
• Formula: C22 H15 Cl F6 S2
• Calculated formula: C22 H15 Cl F6 S2
• SMILES: Cc1cc(c(s1)C)C1=C(c2cc(sc2C)c2ccccc2Cl)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 1-[5-(2-Chlorophenyl)-2-methyl-3-thienyl]-2-(2,5-dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Pu, Shou-Zhi; Zhou, Quan-Fa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o927 - o928
• a: 6.9539 ± 0.0012 Å
• b: 21.661 ± 0.004 Å
• c: 14.543 ± 0.002 Å
• α: 90°
• β: 94.278 ± 0.003°
• γ: 90°
• Cell volume: 2184.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes