Information card for entry 7706240

Structure parameters

• Formula: C39 H56 Cl N2 O2 Ti
• Calculated formula: C39 H56 Cl N2 O2 Ti
• Title of publication: Experimental and theoretical investigation of the reactivity of [(BDI*)Ti(Cl){η²-P(SiMe₃)-P<i>i</i>Pr₂}] towards selected ketones.
• Authors of publication: Ziółkowska, Aleksandra; Szynkiewicz, Natalia; Ponikiewski, Łukasz
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 1390 - 1401
• a: 9.0471 ± 0.0008 Å
• b: 12.2788 ± 0.001 Å
• c: 17.183 ± 0.0015 Å
• α: 74.518 ± 0.007°
• β: 78.729 ± 0.007°
• γ: 85.262 ± 0.007°
• Cell volume: 1803.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2559
• Residual factor for significantly intense reflections: 0.1472
• Weighted residual factors for significantly intense reflections: 0.3678
• Weighted residual factors for all reflections included in the refinement: 0.4349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No