Information card for entry 4082197

Structure parameters

• Chemical name: C5Me5Ti{PhC(NiPr)2}{NC(ArF)N(OtBu)}
• Formula: C34 H43 F5 N4 O Ti
• Calculated formula: C34 H43 F5 N4 O Ti
• SMILES: [Ti]12345(=N/C(=N/OC(C)(C)C)c6c(F)c(F)c(F)c(F)c6F)([N](=C(N1C(C)C)c1ccccc1)C(C)C)[c]1([c]5([c]4([c]3([c]21C)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: 10.6906 ± 0.001 Å
• b: 11.8098 ± 0.0011 Å
• c: 13.8987 ± 0.0015 Å
• α: 96.244 ± 0.004°
• β: 93.745 ± 0.004°
• γ: 98.297 ± 0.005°
• Cell volume: 1720.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No