Information card for entry 2213828

Structure parameters

• Chemical name: Propane-1,3-diaminium pyridine-2,3-dicarboxylate monohydrate
• Formula: C10 H17 N3 O5
• Calculated formula: C10 H17 N3 O5
• SMILES: O=C([O-])c1cccnc1C(=O)[O-].[NH3+]CCC[NH3+].O
• Title of publication: Propane-1,3-diaminium pyridine-2,3-dicarboxylate monohydrate
• Authors of publication: Manteghi, Faranak; Ghadermazi, Mohammad; Aghabozorg, Hossein
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2809 - o2809
• a: 7.4274 ± 0.0005 Å
• b: 8.6176 ± 0.0005 Å
• c: 10.7314 ± 0.0007 Å
• α: 109.989 ± 0.001°
• β: 102.225 ± 0.001°
• γ: 100.883 ± 0.001°
• Cell volume: 604.81 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes