Information card for entry 4087306

Structure parameters

• Common name: 16121_0m
• Chemical name: Ti(NTol)(iPr2-N^N)2
• Formula: C57 H77 N5 Ti
• Calculated formula: C57 H77 N5 Ti
• SMILES: [Ti]12(=Nc3ccc(cc3)C)(N(C=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N(C=[N]2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)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: 15.516 ± 0.002 Å
• b: 14.4749 ± 0.0017 Å
• c: 23.531 ± 0.005 Å
• α: 90°
• β: 104.51 ± 0.013°
• γ: 90°
• Cell volume: 5116.3 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No