Information card for entry 2218489

Structure parameters

• Chemical name: propane-1,2-diammonium bis(6-carboxypyridine-2-carboxylate) dihydrate
• Formula: C17 H24 N4 O10
• Calculated formula: C17 H24 N4 O10
• SMILES: OC(=O)c1nc(ccc1)C(=O)[O-].OC(=O)c1nc(ccc1)C(=O)[O-].[NH3+]CC(C)[NH3+].O.O
• Title of publication: Propane-1,2-diammonium bis(6-carboxypyridine-2-carboxylate) dihydrate
• Authors of publication: Aghabozorg, Hossein; Heidari, Mohammad; Ghadermazi, Mohammad; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1045 - o1046
• a: 7.5587 ± 0.0003 Å
• b: 11.0388 ± 0.0005 Å
• c: 12.5821 ± 0.0006 Å
• α: 98.533 ± 0.001°
• β: 99.844 ± 0.001°
• γ: 106.41 ± 0.001°
• Cell volume: 970.52 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes