Information card for entry 4080455

Structure parameters

• Formula: C44 H49 N5 Ti
• Calculated formula: C44 H49 N5 Ti
• SMILES: [Ti]1([n]2ccccc2)([n]2c(cccc2N1c1c(cc(cc1C)C)C)c1c(cc(C)cc1C)C)(Nc1c(cccc1C)C)=Nc1c(cccc1C)C
• Title of publication: 2-Aminopyridinate Titanium Complexes for the Catalytic Hydroamination of Primary Aminoalkenes
• Authors of publication: Chong, Eugene; Qayyum, Sadaf; Schafer, Laurel L.; Kempe, Rhett
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1858
• a: 9.9392 ± 0.0004 Å
• b: 13.2438 ± 0.0006 Å
• c: 28.9141 ± 0.0012 Å
• α: 90°
• β: 96.245 ± 0.002°
• γ: 90°
• Cell volume: 3783.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0549
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No