Information card for entry 4072319

Structure parameters

• Chemical name: Ti(NNPh2)(N2Npy)(py)
• Formula: C32 H44 N6 Si2 Ti
• Calculated formula: C32 H44 N6 Si2 Ti
• SMILES: [Ti]12(=NN(c3ccccc3)c3ccccc3)(N([Si](C)(C)C)CC(CN1[Si](C)(C)C)(C)c1[n]2cccc1)[n]1ccccc1
• Title of publication: Titanium Hydrazides Supported by Diamide-Amine and Related Ligands: A Combined Experimental and DFT Study
• Authors of publication: Selby, Jonathan D.; Manley, Catherine D.; Schwarz, Andrew D.; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6479
• a: 10.1894 ± 0.0002 Å
• b: 10.3302 ± 0.0002 Å
• c: 17.9754 ± 0.0004 Å
• α: 95.5849 ± 0.001°
• β: 103.246 ± 0.0011°
• γ: 111.583 ± 0.001°
• Cell volume: 1677.77 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No