Information card for entry 2003724

Structure parameters

• Chemical name: sodium cyclododecanephosphonic acid monoethylester trihydrate
• Formula: C14 H34 Na O6 P
• Calculated formula: C14 H34 Na O6 P
• SMILES: P(=O)(C1CCCCCCCCCCC1)([O-])OCC.[Na+].O.O.O
• Title of publication: Sodium Cyclododecylphosphonic Acid Monoethyl Ester Trihydrate
• Authors of publication: Rudert, R.; Czichocki, G.; Weiland, B.; Vollhardt, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1252 - 1254
• a: 43.851 ± 0.008 Å
• b: 9.588 ± 0.001 Å
• c: 8.788 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3694.9 ± 1.1 ų
• Cell temperature: 299 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.069
• Goodness-of-fit parameter for significantly intense reflections: 2.518
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No