Information card for entry 7040291

Structure parameters

• Chemical name: Compound 9
• Formula: C37 H66 B2 Ca N4 O
• Calculated formula: C37 H66 B2 Ca N4 O
• Title of publication: The significance of secondary interactions during alkaline earth-promoted dehydrogenation of dialkylamine-boranes.
• Authors of publication: Bellham, Peter; Anker, Mathew D.; Hill, Michael S.; Kociok-Köhn, Gabriele; Mahon, Mary F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 35
• Pages of publication: 13969 - 13978
• a: 12.3115 ± 0.0002 Å
• b: 18.1303 ± 0.0003 Å
• c: 18.409 ± 0.0003 Å
• α: 90°
• β: 100.901 ± 0.001°
• γ: 90°
• Cell volume: 4034.95 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No