Information card for entry 2230102

Structure parameters

• Chemical name: Piperazine-1,4-diium pyridine-2,3-dicarboxylate methanol monosolvate
• Formula: C12 H19 N3 O5
• Calculated formula: C12 H19 N3 O5
• SMILES: O=C([O-])c1ncccc1C(=O)[O-].[NH2+]1CC[NH2+]CC1.OC
• Title of publication: Piperazine-1,4-diium pyridine-2,3-dicarboxylate methanol monosolvate
• Authors of publication: Manteghi, Faranak; Ghadermazi, Mohammad; Kakaei, Nasrin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1122
• a: 8.2541 ± 0.0006 Å
• b: 11.8988 ± 0.0008 Å
• c: 13.8197 ± 0.0009 Å
• α: 90°
• β: 90.288 ± 0.002°
• γ: 90°
• Cell volume: 1357.27 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes