Information card for entry 7024809

Structure parameters

• Formula: C36 H40 Cl4 N2 O4 Ti
• Calculated formula: C36 H40 Cl4 N2 O4 Ti
• SMILES: [Ti]123(OC(C)C)(OC(C)C)Oc4c(Cl)cc(Cl)cc4C[N]2(Cc2ccccc2)CC[N]3(Cc2ccccc2)Cc2cc(Cl)cc(Cl)c2O1
• Title of publication: Controlled oxidation of organic sulfides to sulfoxides under ambient conditions by a series of titanium isopropoxide complexes using environmentally benign H2O2 as an oxidant.
• Authors of publication: Panda, Manas K.; Shaikh, Mobin M.; Ghosh, Prasenjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 2428 - 2440
• a: 11.1277 ± 0.0004 Å
• b: 15.567 ± 0.0007 Å
• c: 21.1098 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3656.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No