Information card for entry 2238014

Structure parameters

• Chemical name: 3-Amino-5,6-dimethyl-1,2,4-triazin-2-ium nitrate
• Formula: C5 H9 N5 O3
• Calculated formula: C5 H9 N5 O3
• SMILES: Cc1n[nH+]c(nc1C)N.[O-]N(=O)=O
• Title of publication: 3-Amino-5,6-dimethyl-1,2,4-triazin-2-ium nitrate
• Authors of publication: Bel Haj Salah, Souhir; Mrad, Mohamed Lahbib; Ferretti, Valeria; Lefebvre, Frederic; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o844
• a: 19.7213 ± 0.0002 Å
• b: 6.4245 ± 0.0002 Å
• c: 6.7197 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 851.38 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes