Information card for entry 4087307

Structure parameters

• Common name: 16115_0m
• Chemical name: Ti(NTol)(iPr2-N^N)pyCl
• Formula: C40 H54 Cl N4 Ti
• Calculated formula: C40 H54 Cl N4 Ti
• Title of publication: Generation of Ti(II) Alkyne Trimerization Catalysts in the Absence of Strong Metal Reductants.
• Authors of publication: See, Xin Yi; Beaumier, Evan P.; Davis-Gilbert, Zachary W; Dunn, Peter L.; Larsen, Jacob A.; Pearce, Adam J.; Wheeler, T. Alex; Tonks, Ian A.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1383 - 1390
• a: 11.142 ± 0.003 Å
• b: 27.43 ± 0.005 Å
• c: 12.8602 ± 0.0012 Å
• α: 90°
• β: 103.355 ± 0.012°
• γ: 90°
• Cell volume: 3824.1 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No