Information card for entry 2206690

Structure parameters

• Common name: Sodium methylenediphosphonate
• Chemical name: poly[sodium(I)-μ~6~-methylenediphosphonato]
• Formula: C H5 Na O6 P2
• Calculated formula: C H5 Na O6 P2
• SMILES: C(P(=O)(O)O)P(=O)([O-])O.[Na+]
• Title of publication: Sodium methylenediphosphonate, Na(HO~3~PCH~2~PO~3~H~2~)
• Authors of publication: K. Prabhakara Rao; K. Vidyasagar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: m1794 - m1796
• a: 8.1041 ± 0.0014 Å
• b: 8.139 ± 0.003 Å
• c: 9.7289 ± 0.0008 Å
• α: 90°
• β: 99.86 ± 0.01°
• γ: 90°
• Cell volume: 632.2 ± 0.3 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: 0.0282
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes