Information card for entry 8105818

Structure parameters

• Chemical name: 1,3,5-trinitro-4,6-diazidobenzene
• Formula: C6 H N9 O6
• Calculated formula: C6 H N9 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)c(N=N#N)c(N(=O)=O)c1N=N#N
• Title of publication: The crystal structure of 1,3,5-trinitro-4,6-diazidobenzene, C6HN9O6
• Authors of publication: Peilan, Wang; Jianlong, Wang; Lizhen, Chen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 4
• Pages of publication: 681 - 682
• a: 10.5199 ± 0.0019 Å
• b: 13.436 ± 0.003 Å
• c: 15.235 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2153.4 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No