Information card for entry 4300816

Structure parameters

• Common name: [Nitrilotris(3,5-di-tert-butyl-2-cresolato)](8-oxyquinolinato)titanium(IV) acetonitrile hemibenzene solvate
• Formula: C59 H78 N3 O4 Ti
• Calculated formula: C59 H78 N3 O4 Ti
• Title of publication: Six-Coordinate Titanium Complexes of a Tripodal Aminetris(phenoxide) Ligand: Synthesis, Structure, and Dynamics
• Authors of publication: Fortner, Kevin C.; Bigi, Julian P.; Brown, Seth N.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 2803 - 2814
• a: 12.6377 ± 0.0008 Å
• b: 14.5709 ± 0.0009 Å
• c: 16.8667 ± 0.001 Å
• α: 81.11 ± 0.001°
• β: 69.212 ± 0.001°
• γ: 65.403 ± 0.001°
• Cell volume: 2640.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.1054
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No