Information card for entry 2017112

Structure parameters

• Chemical name: 3,3,4,4,5,5-Hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)- 2-methyl-3-thienyl]cyclopent-1-ene
• Formula: C24 H18 F6 O2 S
• Calculated formula: C24 H18 F6 O2 S
• SMILES: s1c(c(C2=C(c3c(OC)cccc3)C(F)(F)C(F)(F)C2(F)F)cc1c1ccc(OC)cc1)C
• Title of publication: 3,3,4,4,5,5-Hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-ene: a photochromic compound
• Authors of publication: Fan, Congbin; Liu, Gang; Liu, Weijun; Yang, Tianshe; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o243 - o244
• a: 9.477 ± 0.001 Å
• b: 10.398 ± 0.001 Å
• c: 11.4573 ± 0.0001 Å
• α: 90.259 ± 0.001°
• β: 101.436 ± 0.001°
• γ: 94.055 ± 0.001°
• Cell volume: 1103.64 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes