Information card for entry 4103911

Structure parameters

• Formula: C3 H12 B N
• Calculated formula: C3 H12 B N
• SMILES: [BH3][N](C)(C)C
• Title of publication: Structures and Aggregation of the Methylamine-Borane Molecules, MenH3-nN.BH3 (n= 1-3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and Quantum Chemical Calculations
• Authors of publication: Simon Aldridge; Anthony J. Downs; Christina Y. Tang; Simon Parsons; Michael C. Clarke; Russell D. L. Johnstone; Heather E. Robertson; David W. H. Rankin; Derek A. Wann
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2231 - 2243
• a: 9.0792 ± 0.0005 Å
• b: 9.0792 ± 0.0005 Å
• c: 5.8922 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 420.63 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 160
• Hermann-Mauguin space group symbol: R 3 m :H
• Hall space group symbol: R 3 -2"
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for all reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No