Information card for entry 2216920

Structure parameters

• Chemical name: Propane-1,3-diaminium‒2-carboxypyridine-6-carboxylate‒ pyridine-2,6-dicarboxylic acid‒water (1/2/2/8)
• Formula: C31 H46 N6 O24
• Calculated formula: C31 H46 N6 O24
• SMILES: O=C(O)c1cccc(C(=O)[O-])n1.OC(=O)c1cccc(C(=O)O)n1.OC(=O)c1cccc(C(=O)O)n1.O=C([O-])c1cccc(C(=O)O)n1.O.O.O.O.O.O.O.O.C(CC[NH3+])[NH3+]
• Title of publication: Propane-1,3-diaminium‒2-carboxypyridine-6-carboxylate‒pyridine-2,6-dicarboxylic acid‒water (1/2/2/8)
• Authors of publication: Soleimannejad, Janet; Aghabozorg, Hossein; Motyeian, Elham; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar; Adams, Harry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o231 - o232
• a: 13.5425 ± 0.0002 Å
• b: 13.5237 ± 0.0002 Å
• c: 21.7538 ± 0.0003 Å
• α: 90°
• β: 99.914 ± 0.001°
• γ: 90°
• Cell volume: 3924.6 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes