Information card for entry 4102741

Structure parameters

• Chemical name: Ti(N2Npy){N(NPh2)C(Me)C(C6F5)}
• Formula: C36 H42 F5 N5 Si2 Ti
• Calculated formula: C36 H42 F5 N5 Si2 Ti
• SMILES: [Ti]123(N(N(c4ccccc4)c4ccccc4)C(=C3c3c(F)c(F)c(F)c(F)c3F)C)N([Si](C)(C)C)CC(CN1[Si](C)(C)C)(C)c1[n]2cccc1
• 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: 14.7234 ± 0.0002 Å
• b: 16.5773 ± 0.0002 Å
• c: 20.6285 ± 0.0003 Å
• α: 103.846 ± 0.0004°
• β: 94.6175 ± 0.0005°
• γ: 115.87 ± 0.0005°
• Cell volume: 4298.99 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0728
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No