Information card for entry 2005346

Structure parameters

• Chemical name: 2,10-dichloro-6-(2,4 dimethyl phenoxy)-dibenzo [d,g][1,3,6,2] dioxathiaphosphocin-6-oxide.
• Formula: C20 H15 Cl2 O3 P S2
• Calculated formula: C20 H15 Cl2 O3 P S2
• SMILES: P1(=S)(Oc2ccc(Cl)cc2Sc2cc(Cl)ccc2O1)Oc1c(cc(cc1)C)C
• Title of publication: 2,10-Dichloro-6-(2,4-dimethylphenoxy)dibenzo[<i>d</i>,<i>g</i>][1,3,6,2]dioxathiaphosphocine 6-Sulfide
• Authors of publication: Krishnaiah, M.; Kumar, N. J.; Narasaiah, T. V.; Reddy, B. S.; Reddy, C. D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2298 - 2301
• a: 13.272 ± 0.002 Å
• b: 9.2251 ± 0.001 Å
• c: 17.2566 ± 0.001 Å
• α: 90 ± 0.06°
• β: 90.39 ± 0.01°
• γ: 90 ± 0.06°
• Cell volume: 2112.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.083
• Goodness-of-fit parameter for all reflections: 1.095
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No