Information card for entry 2206498

Structure parameters

• Chemical name: N,N'-Dimethylpiperazinium(2+) bis[methylenehydrogendiphosphonate(1-)]
• Formula: C8 H26 N2 O12 P4
• Calculated formula: C8 H26 N2 O12 P4
• SMILES: C1[NH+](CC[NH+](C1)C)C.C(P(=O)(O)[O-])P(=O)(O)O.C(P(=O)(O)[O-])P(=O)(O)O
• Title of publication: <i>N</i>,<i>N</i>'-Dimethylpiperazinium(2+) bis[methylenehydrogendiphosphonate(1{-})]
• Authors of publication: Yuan, Zhan-Hui; Clegg, William
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2635 - o2637
• a: 6.9881 ± 0.0006 Å
• b: 8.9148 ± 0.0006 Å
• c: 16.6251 ± 0.001 Å
• α: 98.91 ± 0.005°
• β: 95.882 ± 0.006°
• γ: 112.244 ± 0.006°
• Cell volume: 932.24 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes