Information card for entry 1512922

Structure parameters

• Formula: C60 H84 N6 O12 Ti3
• Calculated formula: C60 H84 N6 O12 Ti3
• SMILES: [Ti]123([n]4cccc5O[Ti]6([n]7cccc8O[Ti]9([n]%10c(c%11[n]1cccc%11O9)c(O2)ccc%10)([n]1cccc(O6)c1c78)(OCC(C)(C)C)OCC(C)(C)C)([n]1c(c45)c(O3)ccc1)(OCC(C)(C)C)OCC(C)(C)C)(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: 11.241 ± 0.003 Å
• b: 18.098 ± 0.005 Å
• c: 21.567 ± 0.006 Å
• α: 86.3 ± 0.004°
• β: 89.248 ± 0.004°
• γ: 75.033 ± 0.004°
• Cell volume: 4230 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0918
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2156
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No