Information card for entry 2217231

Structure parameters

• Chemical name: Piperazinediium bis(2-carboxypyridine-3-carboxylate)
• Formula: C18 H20 N4 O8
• Calculated formula: C18 H20 N4 O8
• SMILES: C(=O)([O-])c1c(C(=O)O)cccn1.C1[NH2+]CC[NH2+]C1.c1(c(cccn1)C(=O)O)C(=O)[O-]
• Title of publication: Piperazinediium bis(2-carboxypyridine-3-carboxylate)
• Authors of publication: Aghabozorg, Hossein; Manteghi, Faranak; Ghadermazi, Mohammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o230 - o230
• a: 8.0116 ± 0.0006 Å
• b: 11.0588 ± 0.0009 Å
• c: 10.4621 ± 0.0007 Å
• α: 90°
• β: 106.574 ± 0.002°
• γ: 90°
• Cell volume: 888.42 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes