Information card for entry 2105508

Structure parameters

• Chemical name: Phenylphosphonic acid‒4,4'-bipyridyl (1/1).
• Formula: C16 H15 N2 O3 P
• Calculated formula: C16 H15 N2 O3 P
• SMILES: P(=O)([O-])(O)c1ccccc1.[nH+]1ccc(cc1)c1ccncc1
• 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: 6.9026 ± 0.0008 Å
• b: 9.7086 ± 0.0009 Å
• c: 12.201 ± 0.002 Å
• α: 77.138 ± 0.009°
• β: 74.345 ± 0.01°
• γ: 75.477 ± 0.008°
• Cell volume: 751.55 ± 0.17 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0672
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No