Information card for entry 4334781

Structure parameters

• Formula: C40 H32 B N11 O8 P2
• Calculated formula: C40 H32 B N11 O8 P2
• SMILES: [BH2](n1c(nc(n1)N(=O)=O)N(=O)=O)n1c(nc(n1)N(=O)=O)N(=O)=O.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=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: 9.9418 ± 0.0005 Å
• b: 12.6744 ± 0.0006 Å
• c: 16.798 ± 0.0008 Å
• α: 97.5665 ± 0.0007°
• β: 96.2596 ± 0.0007°
• γ: 99.158 ± 0.0007°
• Cell volume: 2053.12 ± 0.17 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No