Information card for entry 4102745

Structure parameters

• Chemical name: [Ti(N2NMe){NCC(Me)NPh2}(py)]2(m-2,3,5,6-C6F4)
• Formula: C68 H94 F4 N12 Si4 Ti2
• Calculated formula: C68 H94 F4 N12 Si4 Ti2
• SMILES: c1(F)c(C(=C(C)\N(c2ccccc2)c2ccccc2)\N=[Ti]23(N(CC[N]3(CCN2[Si](C)(C)C)C)[Si](C)(C)C)[n]2ccccc2)c(c(c(/C(=C(\C)N(c2ccccc2)c2ccccc2)N=[Ti]23(N(CC[N]3(CCN2[Si](C)(C)C)C)[Si](C)(C)C)[n]2ccccc2)c1F)F)F
• 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: 10.0757 ± 0.0001 Å
• b: 12.3241 ± 0.0002 Å
• c: 16.9363 ± 0.0002 Å
• α: 82.9647 ± 0.0005°
• β: 73.1733 ± 0.0005°
• γ: 66.2377 ± 0.0006°
• Cell volume: 1842.31 ± 0.04 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: 0.064
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.0475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No