Information card for entry 8101808

Structure parameters

• Common name: disodium sym-diethyl etidronate dihydrate
• Chemical name: disodium [1-(ethoxy-hydroxy-phosphoryl)-1-hydroxy-ethyl]-phosphonic acid diethyl ester dihydrate
• Formula: C6 H18 Na2 O9 P2
• Calculated formula: C6 H18 Na2 O9 P2
• SMILES: P(=O)([O-])(OCC)C(P(=O)([O-])OCC)(O)C.[Na+].[Na+].O.O
• Title of publication: Crystal structure of diaquadisodium [1-(ethoxy-hydroxyphosphoryl)-1-hydroxy- ethyl]phosphonic acid diethyl ester, Na~2~(H~2~O)~2~[(C~2~H~5~OPO~2~) ~2~C(CH~3~)OH], a pro-drug derivative for etidronate
• Authors of publication: Monteil, M.; Barbey, C.; Neuman, A.; Prangé, T.; Lecouvey, M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 411 - 412
• a: 13.273 ± 0.011 Å
• b: 6.226 ± 0.002 Å
• c: 17.835 ± 0.013 Å
• α: 90°
• β: 102.24 ± 0.12°
• γ: 90°
• Cell volume: 1440.3 ± 1.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.1894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No