Information card for entry 2206063

Structure parameters

• Chemical name: 6-(2,4-Dichlorophenoxy)dibenzo[d,f][1,3,2]dioxaphosphepine-6-sulfide
• Formula: C18 H11 Cl2 O3 P S
• Calculated formula: C18 H11 Cl2 O3 P S
• SMILES: P1(=S)(Oc2c(c3c(O1)cccc3)cccc2)Oc1c(Cl)cc(Cl)cc1
• Title of publication: 6-(2,4-Dichlorophenoxy)dibenzo[<i>d</i>,<i>f</i>][1,3,2]dioxaphosphepine-6-sulfide
• Authors of publication: Krishnaiah, M.; Surendra Babu, V. H. H.; Radha Krishna, J.; Ananda Kumar, K.; Suresh Reddy, C.; Puranik, Vedavathi G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1646 - o1648
• a: 10.816 ± 0.006 Å
• b: 13.615 ± 0.008 Å
• c: 12.321 ± 0.007 Å
• α: 90°
• β: 99.583 ± 0.009°
• γ: 90°
• Cell volume: 1789.1 ± 1.8 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: 0.0457
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes