Information card for entry 4331381

Structure parameters

• Common name: cyclotriborazane
• Formula: B3 H12 N3
• Calculated formula: B3 H12 N3
• SMILES: [BH2]1[NH2][BH2][NH2][BH2][NH2]1
• Title of publication: New Syntheses and Structural Characterization of NH3BH2Cl and (BH2NH2)3 and Thermal Decomposition Behavior of NH3BH2Cl
• Authors of publication: Hima K. Lingam; Cong Wang; Judith C. Gallucci; Xuenian Chen; Sheldon G. Shore
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 13430 - 13436
• a: 4.383 ± 0.002 Å
• b: 12.193 ± 0.002 Å
• c: 11.18 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 597.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No