Information card for entry 2210277

Structure parameters

• Chemical name: Piperazinium bis(6-carboxypyridine-2-carboxylate) trihydrate
• Formula: C18 H26 N4 O11
• Calculated formula: C18 H26 N4 O11
• SMILES: C(=O)(c1cccc(C(=O)O)n1)[O-].C1[NH2+]CC[NH2+]C1.O.O.C(=O)(c1cccc(C(=O)O)n1)[O-].O
• Title of publication: Piperazinium bis(6-carboxypyridine-2-carboxylate) trihydrate
• Authors of publication: Sheshmani, Shabnam; Ghadermazi, Mohammad; Aghabozorg, Hossein
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3620 - o3622
• a: 16.966 ± 0.003 Å
• b: 13.406 ± 0.002 Å
• c: 10.3516 ± 0.0017 Å
• α: 90°
• β: 118.795 ± 0.003°
• γ: 90°
• Cell volume: 2063.3 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes