Information card for entry 4064168

Structure parameters

• Chemical name: Cp*Ti{MeC(NiPr)2}(NNMePh)
• Formula: C25 H40 N4 Ti
• Calculated formula: C25 H40 N4 Ti
• SMILES: [Ti]12345(=NN(c6ccccc6)C)([N](=C(N1C(C)C)C)C(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Reactions of Cyclopentadienyl−Amidinate Titanium Hydrazides with CO2, CS2, and Isocyanates: Ti═NαCycloaddition, Cycloaddition−Insertion, and Cycloaddition−NNR2Group Transfer Reactions
• Authors of publication: Tiong, Pei Jen; Nova, Ainara; Groom, Laura R.; Schwarz, Andrew D.; Selby, Jonathan D.; Schofield, A. Daniel; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 1182
• a: 32.444 ± 0.007 Å
• b: 9.3679 ± 0.0019 Å
• c: 17.404 ± 0.004 Å
• α: 90°
• β: 105.34 ± 0.03°
• γ: 90°
• Cell volume: 5101 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No