Information card for entry 1512921

Structure parameters

• Common name: Ti(2MPO)2(OBut)2
• Formula: C18 H26 N2 O4 S2 Ti
• Calculated formula: C18 H26 N2 O4 S2 Ti
• SMILES: [Ti]12(Sc3n(=[O]1)cccc3)(Sc1n(=[O]2)cccc1)(OC(C)(C)C)OC(C)(C)C
• Title of publication: Structurally characterized group 4 metal alkoxides modified with the pyridyl-based ligands 2-mercapto pyridine n-oxide and 3,3'-dihydroxy-2,2'-bipyridine
• Authors of publication: Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez
• Journal of publication: Polyhedron
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 14
• Pages of publication: 3079 - 3084
• a: 13.319 ± 0.003 Å
• b: 14.978 ± 0.003 Å
• c: 10.685 ± 0.002 Å
• α: 90°
• β: 95.781 ± 0.003°
• γ: 90°
• Cell volume: 2120.7 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No