Information card for entry 4104185

Structure parameters

• Common name: (DIPP-nacnac)Ca(NH(DIPP)BH3).THF
• Formula: C45 H70 B Ca N3 O
• Calculated formula: C45 H70 B Ca N3 O
• Title of publication: Hydrogen Elimination in Bulky Calcium Amidoborane Complexes: Isolation of a Calcium Borylamide Complex
• Authors of publication: Jan Spielmann; Sjoerd Harder
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5064 - 5065
• a: 11.9746 ± 0.0006 Å
• b: 22.8411 ± 0.0012 Å
• c: 17.0308 ± 0.0008 Å
• α: 90°
• β: 106.287 ± 0.003°
• γ: 90°
• Cell volume: 4471.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No