Information card for entry 2236594

Structure parameters

• Chemical name: 1-(2-Ammonioethyl)piperazin-1,4-diium dihydrogenophosphate monohydrogenophosphate
• Formula: C6 H21 N3 O8 P2
• Calculated formula: C6 H21 N3 O8 P2
• SMILES: P(=O)([O-])([O-])O.P(=O)([O-])(O)O.[NH+]1(CC[NH2+]CC1)CC[NH3+]
• Title of publication: 1-(2-Ammonioethyl)piperazin-1,4-diium dihydrogenophosphate monohydrogenophosphate
• Authors of publication: Mrad, Mohamed Lahbib; Ferretti, Valeria; Rzaigui, Mohamed; Ben Nasr, Cherif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3120
• a: 12.9417 ± 0.0002 Å
• b: 11.1054 ± 0.0002 Å
• c: 9.3981 ± 0.0004 Å
• α: 90°
• β: 92.566 ± 0.001°
• γ: 90°
• Cell volume: 1349.37 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0421
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes