Information card for entry 4300815

Structure parameters

• Common name: [Nitrilotris(3,5-di-tert-butyl-2-cresolato)](acetylacetonato)titanium(IV)
• Formula: C50 H73 N O5 Ti
• Calculated formula: C50 H73 N O5 Ti
• SMILES: [Ti]1234(Oc5c(C[N]4(Cc4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)cc(cc5C(C)(C)C)C(C)(C)C)[O]=C(C)C=C(O3)C
• 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: 14.4659 ± 0.0007 Å
• b: 11.9192 ± 0.0006 Å
• c: 28.9215 ± 0.0015 Å
• α: 90°
• β: 103.075 ± 0.001°
• γ: 90°
• Cell volume: 4857.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1234
• Weighted residual factors for significantly intense reflections: 0.1167
• Goodness-of-fit parameter for all reflections: 1.019
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No