Information card for entry 2208429

Structure parameters

• Chemical name: propane-1,3-diaminium–pyridine-2,6-dicarboxylate–pyridine-2,6-dicarboxylic acid—water (2/2/2/5)
• Formula: C17 H25 N4 O10.5
• Calculated formula: C17 H25 N4 O10.5
• SMILES: n1c(C(=O)[O-])cccc1C(=O)O.n1c(C(=O)O)cccc1C(=O)[O-].[NH3+]CCC[NH3+].O.O.O
• Title of publication: A proton transfer compound: propane-1,3-diaminium–pyridine-2,6-dicarboxylate–pyridine-2,6-dicarboxylic acid–water (2/2/2/5)
• Authors of publication: Aghabozorg, Hossein; Ghadermazi, Mohammad; Ramezanipour, Farshid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1143 - o1146
• a: 7.8724 ± 0.0016 Å
• b: 13.534 ± 0.003 Å
• c: 20.986 ± 0.004 Å
• α: 106.64 ± 0.03°
• β: 90.54 ± 0.03°
• γ: 106.54 ± 0.03°
• Cell volume: 2043.6 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1898
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes