Information card for entry 4331182

Structure parameters

• Common name: 4
• Formula: C7 H17 B2 N3
• Calculated formula: C7 H17 B2 N3
• SMILES: [NH2]([BH2][n]1ccc(N(C)C)cc1)[BH3]
• Title of publication: Donor-Acceptor Complexation and Dehydrogenation Chemistry of Aminoboranes
• Authors of publication: Adam C. Malcolm; Kyle J. Sabourin; Robert McDonald; Michael J. Ferguson; Eric Rivard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12905 - 12916
• a: 11.2392 ± 0.0002 Å
• b: 7.4511 ± 0.0001 Å
• c: 12.1976 ± 0.0002 Å
• α: 90°
• β: 101.088 ± 0.0009°
• γ: 90°
• Cell volume: 1002.41 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No