Information card for entry 4073956

Structure parameters

• Formula: C47 H54 N4 Ti
• Calculated formula: C47 H54 N4 Ti
• SMILES: C1=C(C(=C[Ti]23(N1C(C)(C)C)N(CC(CN2c1cc(cc(c1)C)C)(C)c1cccc[n]31)c1cc(cc(c1)C)C)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Imido-Alkyne Coupling in Titanium Complexes: New Insights into the Alkyne Hydroamination Reaction
• Authors of publication: Vujkovic, Nadia; Ward, Benjamin D.; Maisse-François, Aline; Wadepohl, Hubert; Mountford, Philip; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 23
• Pages of publication: 5522
• a: 31.3967 ± 0.0018 Å
• b: 12.6357 ± 0.0008 Å
• c: 22.2022 ± 0.0013 Å
• α: 90°
• β: 114.867 ± 0.001°
• γ: 90°
• Cell volume: 7991.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No