Information card for entry 4334783

Structure parameters

• Formula: C28 H22 B N14 O12 P
• Calculated formula: C28 H22 B N14 O12 P
• SMILES: [BH2](n1nc(C(N(=O)=O)(N(=O)=O)N(=O)=O)nn1)n1nc(C(N(=O)=O)(N(=O)=O)N(=O)=O)nn1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.0434 ± 0.0007 Å
• b: 12.7349 ± 0.0008 Å
• c: 13.7231 ± 0.0009 Å
• α: 109.735 ± 0.001°
• β: 97.954 ± 0.001°
• γ: 102.841 ± 0.001°
• Cell volume: 1722.62 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No