Information card for entry 4082198

Structure parameters

• Chemical name: Cp*Ti{PhC(NiPr)2}{N(C(C6F5)NOtBu)C(C6F5)NC(C6F5)N}
• Formula: C48 H43 F15 N6 O Ti
• Calculated formula: C48 H43 F15 N6 O Ti
• SMILES: [Ti]123456(N=C(N=C(N1C(=N\OC(C)(C)C)\c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)([N](=C(N2C(C)C)c1ccccc1)C(C)C)[c]1([c]3([c]4([c]5([c]61C)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: 12.6244 ± 0.0001 Å
• b: 18.3472 ± 0.0002 Å
• c: 20.5455 ± 0.0002 Å
• α: 90°
• β: 97.6073 ± 0.0004°
• γ: 90°
• Cell volume: 4716.91 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0572
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No