Information card for entry 2208375

Structure parameters

• Common name: 1-Hydroxy-2-[3-fluoropyridinium-1-yl]ethylidene-1,1-bisphosphonate
• Chemical name: [2-(3-Fluoropyridinium-1-yl)‒1-hydroxy-1-phosphonoethyl]phosphonate
• Formula: C7 H10 F N O7 P2
• Calculated formula: C7 H10 F N O7 P2
• SMILES: P(=O)(O)([O-])C(P(=O)(O)O)(O)C[n+]1cc(F)ccc1
• Title of publication: [2-(3-Fluoropyridinium-1-yl)-1-hydroxy-1-phosphonoethyl]phosphonate
• Authors of publication: Michael P. Hudock; Rong Cao; Yonghui Zhang; Wilson, Scott R.; Eric Oldfield
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1003 - o1005
• a: 6.1892 ± 0.001 Å
• b: 19.1693 ± 0.0004 Å
• c: 9.3312 ± 0.001 Å
• α: 90°
• β: 93.667 ± 0.01°
• γ: 90°
• Cell volume: 1104.8 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes