Information card for entry 1512920

Structure parameters

• Formula: C20 H30 N2 O4 S2 Ti
• Calculated formula: C20 H30 N2 O4 S2 Ti
• SMILES: [Ti]12([O]=n3c(S1)cccc3)([O]=n1ccccc1S2)(OCC(C)(C)C)OCC(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: 9.8761 ± 0.0014 Å
• b: 10.5179 ± 0.0015 Å
• c: 12.7351 ± 0.0018 Å
• α: 95.878 ± 0.003°
• β: 104.109 ± 0.002°
• γ: 105.309 ± 0.002°
• Cell volume: 1217.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No