Information card for entry 2238200

Structure parameters

• Chemical name: Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium) cyclohexaphosphate dihydrate
• Formula: C24 H50 N4 O22 P6
• Calculated formula: C24 H50 N4 O22 P6
• SMILES: C1C[NH+](CC[NH2+]1)c1cccc(c1C)C.O=P1([O-])OP(=O)(OP(=O)(OP(=O)([O-])OP(=O)(OP(=O)(O1)[O-])[O-])[O-])[O-].O.[OH3+].C1C[NH+](CC[NH2+]1)c1c(c(ccc1)C)C.O.[OH3+]
• Title of publication: Bis[1-(2,3-dimethylphenyl)piperazine-1,4-diium] bis(oxonium) cyclohexaphosphate dihydrate
• Authors of publication: Ameur, Iness; Abid, Sonia; Al-Deyab, Salem S; Rzaigui, Mohamed
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1145 - o1146
• a: 8.63 ± 0.006 Å
• b: 14.495 ± 0.004 Å
• c: 17.072 ± 0.003 Å
• α: 90°
• β: 114.93 ± 0.04°
• γ: 90°
• Cell volume: 1936.6 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1224
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.56085 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes