Information card for entry 4083706

Structure parameters

• Formula: C37 H62 B Ca N3 O
• Calculated formula: C37 H62 B Ca N3 O
• SMILES: [Ca]12([N](=C(C)C=C(N1c1c(C(C)C)cccc1C(C)C)C)c1c(C(C)C)cccc1C(C)C)([NH]([BH2][H]2)C(C)(C)C)[O]1CCCC1
• Title of publication: Stoichiometric and Catalytic Reactivity oftert-Butylamine‒Borane with Calcium Silylamides
• Authors of publication: Bellham, Peter; Hill, Michael S.; Kociok-Köhn, Gabriele
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5716
• a: 13.0933 ± 0.0005 Å
• b: 16.262 ± 0.0005 Å
• c: 17.8153 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3793.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No