Information card for entry 2225313

Structure parameters

• Chemical name: Bis(2,6-diaminopyridinium) hydrogen phthalate nitrate monohydrate
• Formula: C18 H23 N7 O8
• Calculated formula: C18 H23 N7 O8
• SMILES: Nc1[nH+]c(N)ccc1.Nc1[nH+]c(N)ccc1.OC(=O)c1ccccc1C(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Bis(2,6-diaminopyridinium) hydrogen phthalate nitrate monohydrate
• Authors of publication: Raissi Shabari, Akbar; Safaeimovahed, Maryam; Pourayoubi, Mehrdad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o551
• a: 3.6923 ± 0.0003 Å
• b: 37.857 ± 0.003 Å
• c: 14.8415 ± 0.001 Å
• α: 90°
• β: 95.111 ± 0.002°
• γ: 90°
• Cell volume: 2066.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes