Information card for entry 2202845

Structure parameters

• Common name: potassium 1,3,4,6-tetranitro-2,5-diazapentalene
• Chemical name: potassium 1,3,4,6-tetranitro-2,5-diazapentalene
• Formula: C6 K2 N6 O8
• Calculated formula: C6 K2 N6 O8
• SMILES: [K+].n1c(N(=O)=O)c2c(c(nc2=N([O-])=O)N(=O)=O)c1=N([O-])=O.[K+]
• Title of publication: Potassium 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: m591 - m593
• a: 11.754 ± 0.0015 Å
• b: 9.639 ± 0.0013 Å
• c: 5.1732 ± 0.0007 Å
• α: 90°
• β: 112.946 ± 0.002°
• γ: 90°
• Cell volume: 539.73 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0259
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes