Information card for entry 2213827

Structure parameters

• Chemical name: Piperazinediium pyridine-2,5-dicarboxylate dihydrate
• Formula: C11 H19 N3 O6
• Calculated formula: C11 H19 N3 O6
• SMILES: O=C([O-])c1cnc(cc1)C(=O)[O-].[NH2+]1CC[NH2+]CC1.O.O
• Title of publication: Piperazinediium pyridine-2,5-dicarboxylate dihydrate
• Authors of publication: Sheshmani, Shabnam; Aghabozorg, Hossein; Ghadermazi, Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2869 - o2869
• a: 7.0673 ± 0.0006 Å
• b: 9.9909 ± 0.0009 Å
• c: 11.2827 ± 0.001 Å
• α: 64.181 ± 0.002°
• β: 77.479 ± 0.002°
• γ: 69.794 ± 0.002°
• Cell volume: 670.92 ± 0.1 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: 0.0448
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes