Information card for entry 2103858

Structure parameters

• Chemical name: 1,2-Bis(4'-pyridyl)ethene‒phosphonopropionic acid (1/1)
• Formula: C30 H34 N4 O10 P2
• Calculated formula: C30 H34 N4 O10 P2
• SMILES: C(=O)(CCP(=O)(O)[O-])O.c1cc(ccn1)/C=C/c1ccncc1.c1cc(cc[nH+]1)/C=C/c1cc[nH+]cc1.C(=O)(CCP(=O)(O)[O-])O
• Title of publication: Phosphonopropionic acid as a building block in supramolecular chemistry: salts with organic diamines
• Authors of publication: Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: 248 - 262
• a: 10.16 ± 0.0003 Å
• b: 10.4061 ± 0.0003 Å
• c: 14.5441 ± 0.0005 Å
• α: 90°
• β: 96.288 ± 0.0012°
• γ: 90°
• Cell volume: 1528.44 ± 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: 0.0487
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes