Information card for entry 2209207

Structure parameters

• Common name: N,N'-1,4-Piperazinediacetic acid
• Chemical name: 2,2'-(Piperazine-1,4-diium-1,4-diyl)diacetate dihydrate
• Formula: C8 H18 N2 O6
• Calculated formula: C8 H18 N2 O6
• SMILES: C(=O)(C[NH+]1CC[NH+](CC(=O)[O-])CC1)[O-].O.O
• Title of publication: 2,2'-(Piperazine-1,4-diium-1,4-diyl)diacetate dihydrate
• Authors of publication: Shen, Li; Wang, Feng-Wu; Cheng, Ai-Bin; Yang, Song
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2242 - o2244
• a: 6.506 ± 0.0013 Å
• b: 11.344 ± 0.002 Å
• c: 14.587 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1076.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes