Information card for entry 2239268

Structure parameters

• Chemical name: <i>m</i>-Xylylenediaminium dinitrate
• Formula: C8 H14 N4 O6
• Calculated formula: C8 H14 N4 O6
• SMILES: [NH3+]Cc1cccc(c1)C[NH3+].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: <i>m</i>-Xylylenediaminium dinitrate
• Authors of publication: Gatfaoui, Sofian; Dhaouadi, Hassouna; Roisnel, Thierry; Rzaigui, Mohamed; Marouani, Houda
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o398 - o399
• a: 21.4308 ± 0.0007 Å
• b: 5.7255 ± 0.0002 Å
• c: 20.4476 ± 0.0005 Å
• α: 90°
• β: 108.502 ± 0.001°
• γ: 90°
• Cell volume: 2379.28 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes