Information card for entry 2206351

Structure parameters

• Common name: Ditalimphos
• Chemical name: O,O-Diethyl phthalimidophosphonothioate
• Formula: C12 H14 N O4 P S
• Calculated formula: C12 H14 N O4 P S
• SMILES: S=P(OCC)(OCC)N1C(=O)c2c(C1=O)cccc2
• Title of publication: <i>O</i>,<i>O</i>-Diethyl phthalimidophosphonothioate (Ditalimphos)
• Authors of publication: Baughman, Russell G.; Paulos, Chrystal M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2352 - o2353
• a: 8.1696 ± 0.0006 Å
• b: 12.4578 ± 0.0008 Å
• c: 14.8541 ± 0.0009 Å
• α: 101.277 ± 0.004°
• β: 90.134 ± 0.005°
• γ: 96.332 ± 0.005°
• Cell volume: 1473.1 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0962
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1749
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes