Information card for entry 4315523

Structure parameters

• Common name: [N(CH2C6H2-3-tBu-5-OMe-2-O)3]TiCl . C6H6
• Chemical name: [Nitrilotris(4-methoxy-6-tert-butyl-o-cresolato)] chlorotitanium(IV) benzene solvate
• Formula: C42 H54 Cl N O6 Ti
• Calculated formula: C42 H54 Cl N O6 Ti
• SMILES: [Ti]123(Cl)[N](Cc4c(O1)c(cc(OC)c4)C(C)(C)C)(Cc1c(O2)c(cc(OC)c1)C(C)(C)C)Cc1c(O3)c(cc(OC)c1)C(C)(C)C.c1ccccc1
• Title of publication: Redox-Active Tripodal Aminetris(aryloxide) Complexes of Titanium(IV)
• Authors of publication: Davide Lionetti; Andrew J. Medvecz; Vesela Ugrinova; Mauricio Quiroz-Guzman; Bruce C. Noll; Seth N. Brown
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4687 - 4697
• a: 8.9631 ± 0.0004 Å
• b: 16.7443 ± 0.0006 Å
• c: 26.472 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3972.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No