Information card for entry 2206855

Structure parameters

• Chemical name: 4'-Isobutoxy-biphenyl-4-carboxylic acid 4-cyano-3-fluoro-phenyl ester
• Formula: C24 H20 F N O3
• Calculated formula: C24 H20 F N O3
• SMILES: Fc1c(C#N)ccc(OC(=O)c2ccc(cc2)c2ccc(OCC(C)C)cc2)c1
• Title of publication: 4-Cyano-3-fluorophenyl 4'-isobutoxybiphenyl-4-carboxylate
• Authors of publication: Ren, Rui; Li, Qiang; Zhang, Shu-Sheng; Li, Xue-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3472 - o3473
• a: 7.1969 ± 0.0012 Å
• b: 7.8499 ± 0.0013 Å
• c: 35.797 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes