Information card for entry 7242665

Structure parameters

• Formula: C9 H10 N6 O3
• Calculated formula: C9 H10 N6 O3
• SMILES: c1ccc(cc1)c1[nH+]c(nc(n1)N)N.N(=O)(=O)[O-]
• Title of publication: 2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions
• Authors of publication: Caimac, Nicoleta; Melnic, Elena; Chisca, Diana; Fonari, Marina S.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 3099 - 3108
• a: 10.2977 ± 0.0007 Å
• b: 17.1374 ± 0.0012 Å
• c: 25.7887 ± 0.0018 Å
• α: 85.798 ± 0.006°
• β: 85.562 ± 0.006°
• γ: 77.91 ± 0.006°
• Cell volume: 4429.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2402
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No