Information card for entry 4106960

Structure parameters

• Formula: B H5 N Na
• Calculated formula: B H5 N Na
• SMILES: [BH3]N.[Na+]
• Title of publication: Homopolar Dihydrogen Bonding in Alkali-Metal Amidoboranes and Its Implications for Hydrogen Storage
• Authors of publication: David J. Wolstenholme; James T. Titah; Franklin N. Che; Kyle T. Traboulsee; Jenna Flogeras; G. Sean McGrady
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16598 - 16604
• a: 5.6446 ± 0.0016 Å
• b: 7.425 ± 0.002 Å
• c: 14.514 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 608.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No