Information card for entry 2227006

Structure parameters

• Chemical name: Piperazine-1,4-diium 2-(carboxymethyl)-2-hydroxybutanedioate monohydrate
• Formula: C10 H20 N2 O8
• Calculated formula: C10 H20 N2 O8
• SMILES: C1C[NH2+]CC[NH2+]1.C(=O)(CC(CC(=O)O)(C(=O)[O-])O)[O-].O
• Title of publication: Piperazine-1,4-diium 2-(carboxymethyl)-2-hydroxybutanedioate monohydrate
• Authors of publication: Liu, Ling-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2191
• a: 9.2055 ± 0.0012 Å
• b: 6.8314 ± 0.0009 Å
• c: 11.2443 ± 0.0014 Å
• α: 90°
• β: 112.047 ± 0.002°
• γ: 90°
• Cell volume: 655.41 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes