Information card for entry 2202846

Structure parameters

• Common name: Ammonium 1,3,4,6-tetranitro-2,5-diazapentalene
• Chemical name: Ammonium 1,3,4,6-tetranitro-2,5-diazapentalene
• Formula: C6 H8 N8 O8
• Calculated formula: C6 H8 N8 O8
• SMILES: c12c([n-]c(c1c([n-]c2N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O.[NH4+].[NH4+]
• Title of publication: Ammonium 1,3,4,6-tetranitro-2,5-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: 8
• Pages of publication: o1149 - o1150
• a: 12.1938 ± 0.0003 Å
• b: 9.8825 ± 0.0002 Å
• c: 5.213 ± 0.0001 Å
• α: 90°
• β: 112.294 ± 0.001°
• γ: 90°
• Cell volume: 581.24 ± 0.02 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes