Information card for entry 4082194

Structure parameters

• Chemical name: Cp*Ti{PhC(NiPr)2}{OC(NOtBu)N(Tol)C(NTol)O}
• Formula: C43 H57 N5 O3 Ti
• Calculated formula: C43 H57 N5 O3 Ti
• SMILES: [Ti]123456(O/C(=N/OC(C)(C)C)N(/C(=N/c7ccc(cc7)C)O1)c1ccc(cc1)C)([N](=C(N2C(C)C)c1ccccc1)C(C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Synthesis and Reactions of a Cyclopentadienyl-Amidinate Titaniumtert-Butoxyimido Compound
• Authors of publication: Groom, Laura R.; Schwarz, Andrew D.; Nova, Ainara; Clot, Eric; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7520
• a: 10.8924 ± 0.0004 Å
• b: 11.4025 ± 0.0004 Å
• c: 18.6552 ± 0.0006 Å
• α: 72.928 ± 0.003°
• β: 79.432 ± 0.003°
• γ: 68.018 ± 0.003°
• Cell volume: 2046.8 ± 0.13 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: 0.0468
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.0431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0661
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No