Information card for entry 4082401

Structure parameters

• Chemical name: Cp*Ti{PhC(NiPr)2}{OC(Ph)(H)N(C(C6F5)NOtBu)}
• Formula: C41 H49 F5 N4 O2 Ti
• Calculated formula: C41 H49 F5 N4 O2 Ti
• SMILES: [Ti]123456(N(C(O2)c2ccccc2)C(=NOC(C)(C)C)c2c(c(c(c(c2F)F)F)F)F)([N](=C(N1C(C)C)c1ccccc1)C(C)C)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Reactions of a Cyclopentadienyl‒Amidinate Titanium Benzimidamido Complex
• Authors of publication: Groom, Laura R.; Russell, Adam F.; Schwarz, Andrew D.; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 1002
• a: 13.70323 ± 0.00018 Å
• b: 19.909 ± 0.0003 Å
• c: 15.2216 ± 0.0002 Å
• α: 90°
• β: 107.825 ± 0.0015°
• γ: 90°
• Cell volume: 3953.38 ± 0.1 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: 0.0621
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0684
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No