Information card for entry 2233013

Structure parameters

• Chemical name: Piperazine-1,4-diium diacetate
• Formula: C8 H18 N2 O4
• Calculated formula: C8 H18 N2 O4
• SMILES: C(=O)(C)[O-].C1[NH2+]CC[NH2+]C1.C(=O)(C)[O-]
• Title of publication: Piperazine-1,4-diium diacetate
• Authors of publication: Hou, Shao-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3292
• a: 13.1704 ± 0.0001 Å
• b: 7.182 ± 0.0002 Å
• c: 5.7975 ± 0.0005 Å
• α: 90°
• β: 101.904 ± 0.001°
• γ: 90°
• Cell volume: 536.59 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1403
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes