Information card for entry 2241613

Structure parameters

• Chemical name: Bis(2-aminoanilinium) hydrogen phosphate
• Formula: C12 H19 N4 O4 P
• Calculated formula: C12 H19 N4 O4 P
• SMILES: c1(ccccc1N)[NH3+].c1(ccccc1N)[NH3+].OP(=O)([O-])[O-]
• Title of publication: Crystal structure of bis(2-aminoanilinium) hydrogen phosphate
• Authors of publication: Ittyachan, Reena; Ahigna, Melesuparambil Sundaram; Jagan, Rajamony
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 530 - 533
• a: 4.7613 ± 0.0007 Å
• b: 10.8925 ± 0.0017 Å
• c: 15.054 ± 0.002 Å
• α: 107.263 ± 0.003°
• β: 94.06 ± 0.003°
• γ: 94.549 ± 0.003°
• Cell volume: 739.56 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes