Information card for entry 7024810

Structure parameters

• Formula: C62 H80 N2 O8 Ti
• Calculated formula: C62 H80 N2 O8 Ti
• SMILES: [Ti]123(Oc4c(cc(cc4C[N]2(Cc2cc4OCOc4cc2)CC[N]3(Cc2cc3OCOc3cc2)Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)(OC(C)C)OC(C)C.Cc1ccccc1.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: 11.856 ± 0.0003 Å
• b: 16.7553 ± 0.0006 Å
• c: 16.9088 ± 0.0006 Å
• α: 62.844 ± 0.004°
• β: 86.881 ± 0.003°
• γ: 70.612 ± 0.003°
• Cell volume: 2800.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No