Information card for entry 4082404

Structure parameters

• Chemical name: C5Me5Ti{PhC(NiPr)2}{NC(ArF)N(OtBu)}(CNtBu)
• Formula: C39 H52 F5 N5 O Ti
• Calculated formula: C39 H52 F5 N5 O Ti
• SMILES: [Ti]12345(=NC(=N\OC(C)(C)C)\c6c(F)c(F)c(F)c(F)c6F)([N](=C(N1C(C)C)c1ccccc1)C(C)C)(C#[N]C(C)(C)C)[c]1([c]2([c]3([c]4([c]51C)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: 19.0947 ± 0.0001 Å
• b: 33.5176 ± 0.0002 Å
• c: 12.3937 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7932.07 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1365
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No