Information card for entry 2238988

Structure parameters

• Chemical name: 2-Methylbenzene-1,3-diammonium dinitrate
• Formula: C7 H12 N4 O6
• Calculated formula: C7 H12 N4 O6
• SMILES: [NH3+]c1cccc([NH3+])c1C.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: 2-Methylbenzene-1,3-diammonium dinitrate
• Authors of publication: Ben Hassen, Dhouha; Rekik, Walid; Naïli, Houcine; Lis, Tadeusz; Grobelny, Roman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o204
• a: 10.494 ± 0.003 Å
• b: 7.417 ± 0.002 Å
• c: 13.487 ± 0.004 Å
• α: 90°
• β: 91.46 ± 0.05°
• γ: 90°
• Cell volume: 1049.4 ± 0.5 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: 0.0663
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes