Information card for entry 4322187

Structure parameters

• Formula: B3 H3 N12
• Calculated formula: B3 H3 N12
• SMILES: N1B(NB(NB1N=N#N)N=N#N)N=N#N
• Title of publication: Synthesis, Characterization, and Explosive Properties of the Nitrogen-Rich Borazine [H3N3B3(N3)3]
• Authors of publication: Robert T. Paine; Wolfgang Koestle; Theodore T. Borek; Gary L. Wood; Eugene A. Pruss; Eileen N. Duesler; Michael A. Hiskey
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 3738 - 3743
• a: 8.579 ± 0.001 Å
• b: 9.182 ± 0.001 Å
• c: 12.043 ± 0.001 Å
• α: 104.62 ± 0.01°
• β: 90.26 ± 0.01°
• γ: 110.74 ± 0.01°
• Cell volume: 853.82 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for all reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0576
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No