Information card for entry 2102786

Structure parameters

• Formula: C6 H3 N5 O6
• Calculated formula: C6 H3 N5 O6
• SMILES: O=N(=O)c1cc(N(=O)=O)n2c(ccn12)N(=O)=O
• Title of publication: Chemical bonding and intermolecular interactions in energetic materials: 1,3,4-trinitro-7,8-diazapentalene
• Authors of publication: Chen, Yu-Sheng; Stash, Adam I.; Pinkerton, A. Alan
• Journal of publication: Acta Crystallographica, Section B: Structural Science
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: 309 - 318
• a: 13.3229 ± 0.0003 Å
• b: 7.0005 ± 0.0001 Å
• c: 9.3471 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 871.78 ± 0.03 ų
• Cell temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for all reflections included in the refinement: 0.0229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4356
• Diffraction radiation wavelength: 0.56083 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes