Information card for entry 2235694

Structure parameters

• Chemical name: 2-<i>tert</i>-Butyl-1-(4-nitroamino-1,2,5-oxadiazol-3-yl)diazene 1-oxide
• Formula: C6 H10 N6 O4
• Calculated formula: C6 H10 N6 O4
• SMILES: O=N(=NC(C)(C)C)c1nonc1NN(=O)=O
• Title of publication: 2-<i>tert</i>-Butyl-1-(4-nitroamino-1,2,5-oxadiazol-3-yl)diazene 1-oxide
• Authors of publication: Li, Xiang-Zhi; Wang, Bo-Zhou; Fan, Xue-Zhong; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2171
• a: 6.2509 ± 0.0005 Å
• b: 9.1327 ± 0.0008 Å
• c: 18.6566 ± 0.0016 Å
• α: 90°
• β: 92.134 ± 0.002°
• γ: 90°
• Cell volume: 1064.32 ± 0.16 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: 0.0678
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes