Information card for entry 7213924

Structure parameters

• Formula: C5 H8 N4 O3
• Calculated formula: C5 H8 N4 O3
• SMILES: c1c(c(cc[nH+]1)N)N.N(=O)(=O)[O-]
• Title of publication: Anhydrates and/or hydrates in nitrate, sulphate and phosphate salts of 4-aminopyridine, (4-AP) and 3,4-diaminopyridine (3,4-DAP): the role of the water molecules in the hydrates
• Authors of publication: Hursthouse, Michael B.; Montis, Riccardo; Niitsoo, Liisa; Sarson, Jonathan; Threlfall, Terence L.; Asiri, Abdullah Mohamed; Khan, Salman Ahmad; Obaid, Abdullah Yousef; Al-Harbi, Laila Mohammad
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 11
• Pages of publication: 2205
• a: 7.0735 ± 0.0005 Å
• b: 11.0546 ± 0.0008 Å
• c: 9.4018 ± 0.0006 Å
• α: 90°
• β: 92.308 ± 0.007°
• γ: 90°
• Cell volume: 734.57 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No