Information card for entry 2205479

Structure parameters

• Chemical name: 4'-(2-Butyl-4-chloro-5-formylimidazol-1-ylmethyl)biphenyl-2-carbonitrile
• Formula: C22 H20 Cl N3 O
• Calculated formula: C22 H20 Cl N3 O
• SMILES: Clc1c(n(Cc2ccc(cc2)c2c(cccc2)C#N)c(n1)CCCC)C=O
• Title of publication: 4'-(2-Butyl-4-chloro-5-formylimidazol-1-ylmethyl)biphenyl-2-carbonitrile
• Authors of publication: Yathirajan, Hemmige S.; Nagaraj, Basavegowda; Narasegowda, Rajenahally S.; Nagaraja, Padmarajaiah; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1193 - o1195
• a: 8.9729 ± 0.0004 Å
• b: 22.6232 ± 0.0009 Å
• c: 9.9288 ± 0.0005 Å
• α: 90°
• β: 106.427 ± 0.004°
• γ: 90°
• Cell volume: 1933.23 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes