Information card for entry 7229174

Structure parameters

• Formula: C16 H18 Cl2 N2 O2 Ti
• Calculated formula: C16 H18 Cl2 N2 O2 Ti
• SMILES: [Ti]1([n]2c3c4c(ccc[n]14)ccc3ccc2)(Cl)(Cl)(OCC)OCC
• Title of publication: Ti(Phen)(OC2H5)2Cl2: a highly efficient pre-catalyst for selective oxidation of organic sulfides to sulfoxides by hydrogen peroxide
• Authors of publication: Wu, Rong-Hui; Wu, Jing; Yu, Ming-Xin; Zhu, Long-Guan
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 70
• Pages of publication: 44259
• a: 9.0551 ± 0.0007 Å
• b: 9.1409 ± 0.0007 Å
• c: 11.4606 ± 0.0008 Å
• α: 105.286 ± 0.007°
• β: 90.508 ± 0.006°
• γ: 104.462 ± 0.007°
• Cell volume: 883.22 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1025
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No