Information card for entry 2221775

Structure parameters

• Chemical name: 1-[5-(3-Chlorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5- hexafluoro-2-(2-methoxyphenyl)cyclopent-1-ene
• Formula: C23 H15 Cl F6 O S
• Calculated formula: C23 H15 Cl F6 O S
• SMILES: COc1ccccc1C1=C(c2cc(sc2C)c2cccc(c2)Cl)C(C(C1(F)F)(F)F)(F)F
• Title of publication: 1-[5-(3-Chlorophenyl)-2-methyl-3-thienyl]-3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopent-1-ene
• Authors of publication: Fan, Congbin; Liu, Weijun; Liu, Gang; Yang, Tianshe
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1105
• a: 9.4057 ± 0.001 Å
• b: 10.29 ± 0.0011 Å
• c: 11.9548 ± 0.0013 Å
• α: 83.529 ± 0.001°
• β: 71.564 ± 0.001°
• γ: 80.639 ± 0.001°
• Cell volume: 1080.7 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes