Information card for entry 7048569

Structure parameters

• Common name: (MeClamp)Ti . 2 CH3CN
• Chemical name: κ6-[Tris(2-(3,5-di-tert-butyl-2-oxyphenyl)amido-4-methylphenyl)amino]titanium(IV) diacetonitrile solvate
• Formula: C67 H84 N6 O3 Ti
• Calculated formula: C67 H84 N6 O3 Ti
• Title of publication: On the border between localization and delocalization: tris(iminoxolene)titanium(iv).
• Authors of publication: Marshall-Roth, Travis; Yao, Kun; Parkhill, John A.; Brown, Seth N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 4
• Pages of publication: 1427 - 1435
• a: 22.8836 ± 0.0006 Å
• b: 12.2462 ± 0.0003 Å
• c: 45.2221 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12672.9 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No