Information card for entry 2011154

Structure parameters

• Chemical name: 4,5-Bis(4-methoxyphenyl)-2-(3-nitrophenyl)-1H-imidazole t-butanol solvate
• Formula: C27 H29 N3 O5
• Calculated formula: C27 H29 N3 O5
• SMILES: O=N(=O)c1cc(ccc1)c1[nH]c(c(n1)c1ccc(cc1)OC)c1ccc(cc1)OC.OC(C)(C)C
• Title of publication: Red, orange and yellow crystals of 4,5-bis(4-methoxyphenyl)-2-(3-nitrophenyl)-1<i>H</i>-imidazole
• Authors of publication: Inouye, Yoshinobu; Sakaino, Yoshiko
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 7
• Pages of publication: 884 - 887
• a: 15.331 ± 0.003 Å
• b: 18.419 ± 0.003 Å
• c: 8.8318 ± 0.0014 Å
• α: 90°
• β: 97.401 ± 0.008°
• γ: 90°
• Cell volume: 2473.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1886
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections: 0.3018
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections: 0.893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes