Information card for entry 4334779

Structure parameters

• Formula: C16 H32 B N10 Na O14
• Calculated formula: C16 H32 B N10 Na O14
• SMILES: [BH2](n1c(nc(n1)N(=O)=O)N(=O)=O)n1nc(N(=O)=O)nc1N(=O)=O.C[O]1CC[O](C)[Na]231([O](C)CC[O]2C)[O](C)CC[O]3C
• 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: 11.1631 ± 0.0002 Å
• b: 12.613 ± 0.0002 Å
• c: 12.6791 ± 0.0002 Å
• α: 110.931 ± 0.001°
• β: 105.092 ± 0.001°
• γ: 104.77 ± 0.001°
• Cell volume: 1485.24 ± 0.05 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: 0.0395
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No