Information card for entry 2103809

Structure parameters

• Chemical name: 1,2-Bis(4'-pyridyl)ethane‒phosphonoacetic acid (1/2)
• Formula: C16 H22 N2 O10 P2
• Calculated formula: C16 H22 N2 O10 P2
• SMILES: C(=O)(CP(=O)(O)[O-])O.c1cc(cc[nH+]1)CCc1cc[nH+]cc1.C(=O)(CP(=O)(O)[O-])O
• 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: 8.8501 ± 0.0003 Å
• b: 15.1862 ± 0.0006 Å
• c: 7.3741 ± 0.0003 Å
• α: 90°
• β: 90.761 ± 0.002°
• γ: 90°
• Cell volume: 990.99 ± 0.07 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: 0.0478
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes