Information card for entry 2202571

Structure parameters

• Common name: 1,3,4-trinitro-7,8-diazapentalene
• Chemical name: 1,3,4-trinitro-7,8-diazapentalene
• Formula: C6 H3 N5 O6
• Calculated formula: C6 H3 N5 O6
• SMILES: C1(=CC(N(=O)=O)=N2C(N(=O)=O)=CC=N1=2)N(=O)=O
• Title of publication: 1,3,4-Trinitro-7,8-diazapentalene
• Authors of publication: Butcher, Ray J.; Bottaro, Jeffrey C.; Gilardi, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1780 - o1782
• a: 7.0098 ± 0.0015 Å
• b: 9.363 ± 0.002 Å
• c: 13.344 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 875.8 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes