Information card for entry 2238286

Structure parameters

• Chemical name: Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide
• Formula: C4 H8 N8 O4
• Calculated formula: C4 H8 N8 O4
• SMILES: [O-]c1[nH]nc(n1)N(=O)=O.O=C(N)NC(=[NH2+])N
• Title of publication: Carbamoyl(diaminomethylidene)azanium 3-nitro-5-oxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-ide
• Authors of publication: Huang, Xin-Ping; Wang, Bo-Zhou; Li, Dong-Ping; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1086
• a: 3.71 ± 0.0005 Å
• b: 13.4195 ± 0.0019 Å
• c: 18.033 ± 0.003 Å
• α: 90°
• β: 94.143 ± 0.003°
• γ: 90°
• Cell volume: 895.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes