Information card for entry 4102743

Structure parameters

• Chemical name: Ti(N2NMe){NC(Ph)C(Me)NPh2}(py)
• Formula: C37 H52 N6 Si2 Ti
• Calculated formula: C37 H52 N6 Si2 Ti
• SMILES: [Ti]12(=N/C(=C(\N(c3ccccc3)c3ccccc3)C)c3ccccc3)(N([Si](C)(C)C)CC[N]2(CCN1[Si](C)(C)C)C)[n]1ccccc1
• 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: 10.191 ± 0.0001 Å
• b: 19.6879 ± 0.0002 Å
• c: 38.0089 ± 0.0004 Å
• α: 90°
• β: 92.0565 ± 0.0004°
• γ: 90°
• Cell volume: 7621.17 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1262
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for all reflections: 0.1081
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No