Information card for entry 7024811

Structure parameters

• Formula: C61 H84 N2 O8 Ti
• Calculated formula: C61 H84 N2 O8 Ti
• SMILES: [Ti]123(Oc4c(cc(cc4C[N]2(CC[N]3(Cc2ccc3OCOc3c2)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)Cc1cc2OCOc2cc1)C(C)(C)C)C(C)(C)C)(OC(C)C)OC(C)C.Cc1ccccc1
• 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: 19.743 ± 0.004 Å
• b: 18.552 ± 0.004 Å
• c: 16.993 ± 0.004 Å
• α: 90 ± 0.017°
• β: 113.19 ± 0.02°
• γ: 90 ± 0.017°
• Cell volume: 5721 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1315
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 0.885
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No