Information card for entry 4102742

Structure parameters

• Chemical name: Ti(N2Npy){NC(Ph)C(Me)NPh2}(py). 0.5(Et2O)
• Formula: C43 H57 N6 O0.5 Si2 Ti
• Calculated formula: C43 H57 N6 O0.5 Si2 Ti
• Title of publication: M=Nα Cycloaddition and Nα-Nβ Insertion in the Reactions of Titanium Hydrazido Compounds with Alkynes: A Combined Experimental and Computational Study
• Authors of publication: A. Daniel Schofield; Ainara Nova; Jonathan D. Selby; Catherine D. Manley; Andrew D. Schwarz; Eric Clot; Philip Mountford
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10484 - 10497
• a: 39.2342 ± 0.001 Å
• b: 10.6636 ± 0.0003 Å
• c: 20.7574 ± 0.0006 Å
• α: 90°
• β: 102.084 ± 0.0015°
• γ: 90°
• Cell volume: 8492 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No