Information card for entry 2210683

Structure parameters

• Chemical name: 1-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-2-[5-(4-fluorophenyl)- 2-methyl-3-thienyl]cyclopent-1-ene
• Formula: C22 H15 F7 S2
• Calculated formula: C22 H15 F7 S2
• SMILES: s1c(C)cc(c1C)C1=C(C(F)(F)C(F)(F)C1(F)F)c1c(sc(c1)c1ccc(F)cc1)C
• Title of publication: 1-(2,5-Dimethyl-3-thienyl)-3,3,4,4,5,5-hexafluoro-2-[5-(4-fluorophenyl)-2-methyl-3-thienyl]cyclopent-1-ene: a new photochromic diarylethene compound
• Authors of publication: Wen, Zhen-Dong; Yan, Liu-Shui; Pu, Shou-Zhi; Xu, Jing-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4372 - o4374
• a: 8.602 ± 0.002 Å
• b: 11.709 ± 0.003 Å
• c: 11.984 ± 0.003 Å
• α: 105.472 ± 0.004°
• β: 94.977 ± 0.004°
• γ: 109.737 ± 0.004°
• Cell volume: 1073.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes