Information card for entry 2103863

Structure parameters

• Chemical name: 1,2-Bis(4'-pyridyl)ethane‒phosphonopropionic acid (1/2)
• Formula: C18 H26 N2 O10 P2
• Calculated formula: C18 H26 N2 O10 P2
• SMILES: C(=O)(CCP(=O)(O)[O-])O.[nH+]1ccc(cc1)CCc1cc[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: 7.5651 ± 0.0003 Å
• b: 8.6472 ± 0.0003 Å
• c: 9.0077 ± 0.0004 Å
• α: 72.634 ± 0.0014°
• β: 73.176 ± 0.0015°
• γ: 87.386 ± 0.002°
• Cell volume: 537.79 ± 0.04 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes