Information card for entry 2007561

Structure parameters

• Chemical name: Piperazinium dihydrogendiphosphate
• Formula: C4 H14 N2 O7 P2
• Calculated formula: C4 H14 N2 O7 P2
• SMILES: C1[NH2+]CC[NH2+]C1.P(=O)([O-])(O)OP(=O)([O-])O
• Title of publication: Piperazine-1,4-diium Dihydrogendiphosphate
• Authors of publication: Charfi, Miriem; Jouini, Amor; Pierrot, Marcel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 8
• Pages of publication: IUC9800042
• a: 11.749 ± 0.002 Å
• b: 6.849 ± 0.002 Å
• c: 12.592 ± 0.002 Å
• α: 90°
• β: 91.8 ± 0.03°
• γ: 90°
• Cell volume: 1012.8 ± 0.4 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: 0.0376
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for all reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.0867
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes