Information card for entry 4104186

Structure parameters

• Common name: DIPP-nacnac)CaN(DIPP)H-BH3.THF
• Formula: C36 H60 B Ca N3 O
• Calculated formula: C36 H60 B Ca N3 O
• SMILES: [Ca]1([O]2CCCC2)(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[NH](C(C)C)[BH3]
• 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: 16.5823 ± 0.0015 Å
• b: 17.0572 ± 0.0015 Å
• c: 26.097 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7381.5 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b n a
• Hall space group symbol: -P 2ac 2b
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1813
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No