Information card for entry 2227381

Structure parameters

• Chemical name: 1,4-Bis(carboxymethyl)piperazine-1,4-diium bis(dihydrogen phosphate) dihydrate
• Formula: C8 H24 N2 O14 P2
• Calculated formula: C8 H24 N2 O14 P2
• SMILES: C(=O)(C[NH+]1CC[NH+](CC(=O)O)CC1)O.O=P(O)([O-])O.O.[O-]P(=O)(O)O.O
• Title of publication: 1,4-Bis(carboxymethyl)piperazine-1,4-diium bis(dihydrogen phosphate) dihydrate
• Authors of publication: Cheng, Lin; Zhang, Li-Min; Wang, Jian-Quan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2566
• a: 8.716 ± 0.003 Å
• b: 8.992 ± 0.003 Å
• c: 12.991 ± 0.004 Å
• α: 90°
• β: 123.31 ± 0.017°
• γ: 90°
• Cell volume: 850.9 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes