Information card for entry 2103805

Structure parameters

• Chemical name: 4,4'-Bipyridyl‒phosphonoacetic acid (1/1)
• Formula: C12 H13 N2 O5 P
• Calculated formula: C12 H13 N2 O5 P
• SMILES: P(=O)(O)([O-])CC(=O)O.[nH+]1ccc(cc1)c1ccncc1
• Title of publication: Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 87 - 99
• a: 4.6225 ± 0.0002 Å
• b: 17.2421 ± 0.0006 Å
• c: 15.6529 ± 0.0007 Å
• α: 90°
• β: 95.719 ± 0.0015°
• γ: 90°
• Cell volume: 1241.35 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes