Information card for entry 4026408

Structure parameters

• Formula: C36 H30 Cl2 Mo O4 P2
• Calculated formula: C36 H30 Cl2 Mo O4 P2
• SMILES: c1(ccccc1)P(c1ccccc1)(c1ccccc1)=[O][Mo](Cl)(Cl)(=O)(=O)[O]=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Selective Sulfoxidation of Thioethers and Thioaryl Boranes with Nitrate, Promoted by a Molybdenum-Copper Catalytic System
• Authors of publication: Hanit Marom; Svetlana Antonov; Yanay Popowski; Michael Gozin
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5240 - 5246
• a: 18.7066 ± 0.0013 Å
• b: 9.9463 ± 0.0007 Å
• c: 19.1165 ± 0.0013 Å
• α: 90°
• β: 111.796 ± 0.001°
• γ: 90°
• Cell volume: 3302.6 ± 0.4 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0334
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No