Information card for entry 2018046

Structure parameters

• Common name: pipzH2(2+)cdo(2-).H2O
• Chemical name: piperazine-1,4-diium 4-oxo-4<i>H</i>-pyran-2,6-dicarboxylate monohydrate
• Formula: C11 H16 N2 O7
• Calculated formula: C11 H16 N2 O7
• SMILES: o1c(cc(=O)cc1C(=O)[O-])C(=O)[O-].O.C1C[NH2+]CC[NH2+]1
• Title of publication: Statistically disordered short hydrogen bonds in (pipzH~2~)(cdoH)~2~ and a comparison with (pipzH~2~)(cdo)·H~2~O (pipz is piperazine and cdoH~2~ is chelidonic acid)
• Authors of publication: Ghadermazi, Mohammad; Olmstead, Marilyn M.; Attar Gharamaleki, Jafar; Rostami, Shahideh
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o134 - o138
• a: 6.8003 ± 0.0003 Å
• b: 11.3961 ± 0.0005 Å
• c: 16.1548 ± 0.0007 Å
• α: 90°
• β: 92.968 ± 0.002°
• γ: 90°
• Cell volume: 1250.27 ± 0.09 ų
• Cell temperature: 87 ± 2 K
• Ambient diffraction temperature: 87 ± 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: 0.035
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes