Information card for entry 4087305

Structure parameters

• Common name: XYS02031
• Chemical name: Ti(NTol)(iPr2-N^OSA)2
• Formula: C45 H51 N3 O2 Ti
• Calculated formula: C45 H51 N3 O2 Ti
• SMILES: [Ti]12(Oc3ccccc3C=[N]1c1c(cccc1C(C)C)C(C)C)(Oc1ccccc1C=[N]2c1c(cccc1C(C)C)C(C)C)=Nc1ccc(cc1)C
• Title of publication: Generation of Ti(II) Alkyne Trimerization Catalysts in the Absence of Strong Metal Reductants.
• Authors of publication: See, Xin Yi; Beaumier, Evan P.; Davis-Gilbert, Zachary W; Dunn, Peter L.; Larsen, Jacob A.; Pearce, Adam J.; Wheeler, T. Alex; Tonks, Ian A.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 7
• Pages of publication: 1383 - 1390
• a: 9.4769 ± 0.0007 Å
• b: 20.544 ± 0.0013 Å
• c: 20.9582 ± 0.0009 Å
• α: 90°
• β: 95.33 ± 0.004°
• γ: 90°
• Cell volume: 4062.8 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No