Information card for entry 4064170

Structure parameters

• Chemical name: Cp*Ti(MeDIPA){OC(O)N(NPh2)C(O)O}
• Formula: C32 H42 N4 O4 Ti
• Calculated formula: C32 H42 N4 O4 Ti
• SMILES: [Ti]123456([N](=C(N1C(C)C)C)C(C)C)([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)OC(=O)N(N(c1ccccc1)c1ccccc1)C(=O)O6
• 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: 14.2642 ± 0.0003 Å
• b: 13.3667 ± 0.0002 Å
• c: 17.03 ± 0.0004 Å
• α: 90°
• β: 109.109 ± 0.0008°
• γ: 90°
• Cell volume: 3068.11 ± 0.11 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: 0.0875
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No