Information card for entry 4103783

Structure parameters

• Formula: C12 H34 B3 N O6
• Calculated formula: C12 H34 B3 N O6
• SMILES: [BH2]1([BH2]2[BH2]1[H]2)[NH3].C1COCCOCCOCCOCCOCCO1
• Title of publication: Ammonia Triborane: A New Synthesis, Structural Determinations, and Hydrolytic Hydrogen-Release Properties
• Authors of publication: Chang Won Yoon; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 855 - 864
• a: 21.961 ± 0.003 Å
• b: 8.5678 ± 0.0009 Å
• c: 21.91 ± 0.003 Å
• α: 90°
• β: 113.555 ± 0.003°
• γ: 90°
• Cell volume: 3779 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No