Information card for entry 8104680

Structure parameters

• Formula: C56 H42 N8 O
• Calculated formula: C56 H42 N8 O
• Title of publication: Crystal structure of 1-(2-cyanobenzyl)-3-cyano-4-phenyl-4-(2-cyanobenzyl)-1,4-dihydropyridine monohydrate, C56H42N8O
• Authors of publication: Li, Yi-Da; Song, Zhi-Qiang; Yue, Zhi-Wei; Zhong, Qi-Di; Qi, Ya-Juan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 5
• Pages of publication: 1113 - 1114
• a: 17.885 ± 0.003 Å
• b: 15.647 ± 0.002 Å
• c: 16.189 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4530.4 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No