Information card for entry 4334780

Structure parameters

• Formula: C8 H14 B N11 O8
• Calculated formula: C8 H14 B N11 O8
• SMILES: [BH2](n1c(nc(n1)N(=O)=O)N(=O)=O)n1c(nc(n1)N(=O)=O)N(=O)=O.C[N+](C)(C)C
• Title of publication: Energetic Bis(3,5-dinitro-1H-1,2,4-triazolyl)dihydro- and dichloroborates and Bis(5-nitro-2H-tetrazolyl)-, Bis(5-(trinitromethyl)-2H-tetrazolyl)-, and Bis(5-(fluorodinitromethyl)-2H-tetrazolyl)dihydroborate
• Authors of publication: Ralf Haiges; C. Bigler Jones; Karl O. Christe
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 5551 - 5558
• a: 11.4579 ± 0.0005 Å
• b: 12.0559 ± 0.0006 Å
• c: 13.0552 ± 0.0006 Å
• α: 85.815 ± 0.002°
• β: 86.127 ± 0.002°
• γ: 79.409 ± 0.002°
• Cell volume: 1765.24 ± 0.14 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No