Information card for entry 2233468

Structure parameters

• Common name: Bis(2,3-Diaminopyridinium) phthalate dihydrate
• Chemical name: Bis(2,3-diaminopyridinium) benzene-1,2-dicarboxylate dihydrate
• Formula: C18 H24 N6 O6
• Calculated formula: C18 H24 N6 O6
• SMILES: c1c[nH+]c(c(c1)N)N.c1cc(C(=O)[O-])c(cc1)C(=O)[O-].O.c1(c(ccc[nH+]1)N)N.O
• Title of publication: Bis(2,3-diaminopyridinium) phthalate dihydrate
• Authors of publication: Hemamalini, Madhukar; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o402
• a: 15.795 ± 0.005 Å
• b: 13.083 ± 0.004 Å
• c: 11.012 ± 0.004 Å
• α: 90°
• β: 115.194 ± 0.005°
• γ: 90°
• Cell volume: 2059.1 ± 1.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0657
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes