Information card for entry 4102740

Structure parameters

• Chemical name: Ti(N2NMe)(NNPh2)(bipy)
• Formula: C33 H47 N7 Si2 Ti
• Calculated formula: C33 H47 N7 Si2 Ti
• SMILES: [Ti]123(=NN(c4ccccc4)c4ccccc4)(N(CC[N]2(CCN1[Si](C)(C)C)C)[Si](C)(C)C)[n]1ccccc1c1[n]3cccc1
• 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: 10.9272 ± 0.0002 Å
• b: 18.3875 ± 0.0004 Å
• c: 17.9123 ± 0.0004 Å
• α: 90°
• β: 92.9509 ± 0.0011°
• γ: 90°
• Cell volume: 3594.24 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No