Information card for entry 7053225

Structure parameters

• Common name: 3-amino-1,2,4-triazolium 1-methoxy-5-nitroiminotetrazolate
• Chemical name: 3-amino-1,2,4-triazolium 1-methoxy-5-nitroiminotetrazolate
• Formula: C4 H8 N10 O3
• Calculated formula: C4 H8 N10 O3
• SMILES: c1(n(nnn1)OC)N=N([O-])=O.c1([nH]nc[nH+]1)N
• Title of publication: Energetic salts based on 1-methoxy-5-nitroiminotetrazole
• Authors of publication: Joo, Young-Hyuk; Chung, Jin Hyuk; Cho, Soo Gyeong; Goh, Eun Mee
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 1180
• a: 3.8294 ± 0.0003 Å
• b: 27.714 ± 0.002 Å
• c: 9.5787 ± 0.0008 Å
• α: 90°
• β: 97.796 ± 0.001°
• γ: 90°
• Cell volume: 1007.17 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0674
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No