Information card for entry 4082405

Structure parameters

• Chemical name: Cp*Ti{PhC(NiPr)2}{NC(NOtBu)C6F4N(C6H3Me2)C}(F)
• Formula: C43 H52 F5 N5 O Ti
• Calculated formula: C43 H52 F5 N5 O Ti
• SMILES: [Ti]123456([N]7/C(=N/OC(C)(C)C)c8c(c(c(c(c8N(c8c(cccc8C)C)C2=7)F)F)F)F)(N(C(=[N]1C(C)C)c1ccccc1)C(C)C)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)F
• 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: 14.0552 ± 0.0002 Å
• b: 15.1126 ± 0.0002 Å
• c: 21.0286 ± 0.0004 Å
• α: 90°
• β: 95.6103 ± 0.0006°
• γ: 90°
• Cell volume: 4445.3 ± 0.12 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: 0.0816
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No