Information card for entry 2223676

Structure parameters

• Chemical name: 1,3-Phenylenediammonium dinitrate
• Formula: C6 H10 N4 O6
• Calculated formula: C6 H10 N4 O6
• SMILES: c1c(cccc1[NH3+])[NH3+].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: 1,3-Phenylenediammonium dinitrate
• Authors of publication: Portis, Bobby; Dey, Kalpana R.; Saeed, Musabbir A.; Powell, Douglas R.; Hossain, Md. Alamgir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2601
• a: 16.2548 ± 0.0012 Å
• b: 9.6212 ± 0.0008 Å
• c: 7.107 ± 0.0006 Å
• α: 90°
• β: 115.506 ± 0.006°
• γ: 90°
• Cell volume: 1003.15 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes