Information card for entry 8103375

Structure parameters

• Chemical name: 1-(2-methoxylphenyl)-2- (1,2-dimethyl-3-indolyl)-3,3,4,4,5,5-hexafluoro- cyclopent-1-ene
• Formula: C22 H17 F6 N O
• Calculated formula: C22 H17 F6 N O
• SMILES: FC1(F)C(=C(C(F)(F)C1(F)F)c1ccccc1OC)c1c2ccccc2n(c1C)C
• Title of publication: Crystal structure of 1-(2-methoxyphenyl)-2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluoro- cyclopent-1-ene, C22H17F6NO
• Authors of publication: Weijun Liu; Congbin Fan; Seik Weng Ng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 263
• a: 8.9012 ± 0.0007 Å
• b: 10.8414 ± 0.0009 Å
• c: 11.8312 ± 0.001 Å
• α: 92.029 ± 0.001°
• β: 111.222 ± 0.001°
• γ: 109.585 ± 0.001°
• Cell volume: 986.63 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No