Information card for entry 2013166

Structure parameters

• Common name: Risedronate monosodium dihydrate
• Chemical name: sodium [1-hydroxy-2-(pyridinium-3-yl)ethane-1,2-diyl]bis(phosphonate) dihydrate
• Formula: C7 H14 N Na O9 P2
• Calculated formula: C7 H14 N Na O9 P2
• SMILES: C(Cc1c[nH+]ccc1)(O)(P(=O)([O-])O)P(=O)([O-])O.O.[Na+].O
• Title of publication: Three hydrates of the bisphosphonate risedronate, consisting of one molecular and two ionic structures
• Authors of publication: Gossman, William L.; Wilson, Scott R.; Oldfield, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: m33 - m36
• a: 7.663 ± 0.004 Å
• b: 8.039 ± 0.004 Å
• c: 10.77 ± 0.005 Å
• α: 93.655 ± 0.008°
• β: 95.277 ± 0.009°
• γ: 96.017 ± 0.008°
• Cell volume: 655.2 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes