Information card for entry 4107007

Structure parameters

• Formula: C18 H56 B4 N7 P
• Calculated formula: C18 H56 B4 N7 P
• SMILES: [BH3][NH2][BH]([NH2][BH3])[NH2][BH3].P123N(CC[N+]3(CCN1CC(C)C)CCN2CC(C)C)CC(C)C
• Title of publication: Syntheses and Structural Characterizations of Anionic Borane-Capped Ammonia Borane Oligomers: Evidence for Ammonia Borane H2 Release via a Base-Promoted Anionic Dehydropolymerization Mechanism
• Authors of publication: William C. Ewing; Allegra Marchione; Daniel W. Himmelberger; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 17093 - 17099
• a: 17.8873 ± 0.0008 Å
• b: 10.4153 ± 0.0005 Å
• c: 15.554 ± 0.0007 Å
• α: 90°
• β: 101.029 ± 0.002°
• γ: 90°
• Cell volume: 2844.2 ± 0.2 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 5
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No