Information card for entry 7712201

Structure parameters

• Formula: B12 H58 N12
• Calculated formula: B12 H58 N12
• SMILES: [BH2]([NH2][BH2][NH2][BH3])[NH3].[BH2]([NH2][BH2][NH2][BH3])[NH3].[BH2]([NH2][BH2][NH2][BH3])[NH3].[BH3][NH2][BH2][NH2][BH3].[NH4+]
• Title of publication: Towards hydrogen-rich ionic (NH4)(BH3NH2BH2NH2BH3) and related molecular NH3BH2NH2BH2NH2BH3
• Authors of publication: Owarzany, Rafał; Jaroń, Tomasz; Kazimierczuk, Krzysztof; Malinowski, Przemysław J.; Grochala, Wojciech; Fijalkowski, Karol J.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 13.391 ± 0.01 Å
• b: 13.195 ± 0.008 Å
• c: 17.822 ± 0.012 Å
• α: 90°
• β: 125.86 ± 0.04°
• γ: 90°
• Cell volume: 2552 ± 3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.0657
• Goodness-of-fit parameter for all reflections: 2.3754
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No