Information card for entry 2229865

Structure parameters

• Chemical name: <i>N</i>^1^,<i>N</i>^1^-Dimethylpropane-1,2-diaminium bis(6-carboxypyridine-2-carboxylate) monohydrate
• Formula: C19 H26 N4 O9
• Calculated formula: C19 H26 N4 O9
• SMILES: C[NH+](C)C[C@H](C)[NH3+].C(=O)(c1cccc(C(=O)O)n1)[O-].C(=O)(c1cccc(C(=O)O)n1)[O-].O
• Title of publication: <i>N</i>^1^,<i>N</i>^1^-Dimethylpropane-1,2-diaminium bis(6-carboxypyridine-2-carboxylate) monohydrate
• Authors of publication: Aghabozorg, Hossein; Foroughian, Mahsa; Foroumadi, Alireza; Bruno, Giuseppe; Amiri Rudbari, Hadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o932 - o933
• a: 11.826 ± 0.008 Å
• b: 13.376 ± 0.008 Å
• c: 13.479 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2132 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes