Information card for entry 7123808

Structure parameters

• Formula: C39 H69 B Ca N4 O
• Calculated formula: C39 H69 B Ca N4 O
• Title of publication: Stoichiometric reactions and catalytic dehydrogenations of amine-boranes with calcium aryloxide
• Authors of publication: Zheng, Xizhou; Huang, Jiasu; Yao, Yingming; Xu, Xin
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.6088 ± 0.0004 Å
• b: 15.1912 ± 0.0007 Å
• c: 21.9255 ± 0.0008 Å
• α: 90°
• β: 106.144 ± 0.001°
• γ: 90°
• Cell volume: 4034.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1131
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No