Information card for entry 2103560

Structure parameters

• Chemical name: Piperazine-ethane-1,2-diphosphonic acid (1/1)
• Formula: C6 H18 N2 O6 P2
• Calculated formula: C6 H18 N2 O6 P2
• SMILES: C(P(=O)([O-])O)CP(=O)([O-])O.C1[NH2+]CC[NH2+]C1
• Title of publication: Ethane-1,2-diphosphonic acid as a building block in supramolecular chemistry; a pillared-layer framework and framework-encapsulated cations
• Authors of publication: Wheatley, Paul S.; Lough, Alan J.; Ferguson, George; Burchell, Colin J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: 95 - 102
• a: 7.3914 ± 0.0006 Å
• b: 9.3343 ± 0.0007 Å
• c: 9.359 ± 0.0006 Å
• α: 90°
• β: 107.291 ± 0.004°
• γ: 90°
• Cell volume: 616.53 ± 0.08 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1056
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes