Information card for entry 2105509

Structure parameters

• Chemical name: Phenylphosphonic acid‒piperazine (2/1)
• Formula: C16 H24 N2 O6 P2
• Calculated formula: C16 H24 N2 O6 P2
• SMILES: [NH2+]1CC[NH2+]CC1.P(=O)(c1ccccc1)([O-])O.P(=O)(c1ccccc1)(O)[O-]
• Title of publication: Chain, Sheet and Framework Structures in the Adducts of Phenylphosphonic Acid with 4,4'-Bipyridyl (1/1), Piperazine (2/1) and 1,4-Diazabicyclo[2.2.2]octane (2/1)
• Authors of publication: Ferguson, G.; Glidewell, C.; Gregson, R. M.; Meehan, P. R.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 129 - 138
• a: 6.0042 ± 0.0009 Å
• b: 19.746 ± 0.003 Å
• c: 8.651 ± 0.002 Å
• α: 90°
• β: 105.63 ± 0.02°
• γ: 90°
• Cell volume: 987.7 ± 0.3 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1055
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections: 0.969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No