Information card for entry 8102809

Structure parameters

• Chemical name: sodium O,Se-dimethyl selenophosphate, C~2~H~6~NaO~3~PSe
• Formula: C2 H6 Na O3 P Se
• Calculated formula: C2 H6 Na O3 P Se
• SMILES: [Na+].[Se](P(=O)([O-])OC)C
• Title of publication: Crystal structure of sodium O,Se-dimethyl selenophosphate, C2H6NaO3PSe
• Authors of publication: Carmen Froschauer; Christian Himmer; Klaus Wurst; Gerhard Laus; Herwig Schottenberger
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 569
• a: 10.7676 ± 0.0006 Å
• b: 9.4279 ± 0.0004 Å
• c: 6.7351 ± 0.0001 Å
• α: 90°
• β: 94.542 ± 0.002°
• γ: 90°
• Cell volume: 681.57 ± 0.05 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• 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: 0.033
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No