Information card for entry 4349970

Structure parameters

• Common name: [CN(Ph)CC(Ph)-OH...O-C(Ph)C(Ph)CN](Et4N)
• Formula: C38 H41 N3 O2
• Calculated formula: C38 H41 N3 O2
• Title of publication: Base induced C‒CN bond cleavage at room temperature: a convenient method for the activation of acetonitrile
• Authors of publication: Zhang, Xiaofeng; Zhang, Zilong; Xiang, Shiqun; Zhu, Yingzu; Chen, Changneng; Huang, Deguang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 5
• Pages of publication: 1135
• a: 15.6043 ± 0.0003 Å
• b: 12.4174 ± 0.0003 Å
• c: 16.1889 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3136.84 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No