Information card for entry 2229773

Structure parameters

• Chemical name: 4-[2-(Hydrogen phosphonato)-2-hydroxy-2-phosphonoethyl]pyridinium
• Formula: C7 H11 N O7 P2
• Calculated formula: C7 H11 N O7 P2
• SMILES: P(=O)(O)(O)C(P(=O)([O-])O)(O)Cc1cc[nH+]cc1
• Title of publication: 4-[2-(Hydrogen phosphonato)-2-hydroxy-2-phosphonoethyl]pyridinium
• Authors of publication: Wang, Feng-Lei; Yuan, Rong-Xin; Xie, Ji-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o1025
• a: 10.083 ± 0.002 Å
• b: 9.4713 ± 0.0019 Å
• c: 11.708 ± 0.002 Å
• α: 90°
• β: 94.87 ± 0.03°
• γ: 90°
• Cell volume: 1114.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0696
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes