Information card for entry 4064174

Structure parameters

• Chemical name: Cp*Ti(MeDIPA){N(NPh2)C(NAr)S}
• Formula: C43 H59 N5 S Ti
• Calculated formula: C43 H59 N5 S Ti
• SMILES: [Ti]123456(SC(N1N(c1ccccc1)c1ccccc1)=Nc1c(cccc1C(C)C)C(C)C)([N](=C(N2C(C)C)C)C(C)C)[c]1([c]6([c]5([c]4([c]31C)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: 12.1396 ± 0.0001 Å
• b: 15.7202 ± 0.0002 Å
• c: 21.328 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4070.17 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No