Information card for entry 4322188

Structure parameters

• Formula: C18 H17 N4 P
• Calculated formula: C18 H17 N4 P
• SMILES: [P+](N)(c1ccccc1)(c1ccccc1)c1ccccc1.[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: 10.649 ± 0.002 Å
• b: 11.737 ± 0.003 Å
• c: 13.364 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1670.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections: 0.888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No