Information card for entry 4073954

Structure parameters

• Formula: C34 H43 N5 Ti
• Calculated formula: C34 H43 N5 Ti
• SMILES: [Ti]12([n]3ccccc3C(C)(CN1c1cc(cc(c1)C)C)CN2c1cc(cc(c1)C)C)(=NC(C)(C)C)[n]1ccccc1
• 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: 8.65 ± 0.006 Å
• b: 20.362 ± 0.013 Å
• c: 17.777 ± 0.011 Å
• α: 90°
• β: 93.924 ± 0.014°
• γ: 90°
• Cell volume: 3124 ± 4 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: 0.0825
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections: 0.1553
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8625
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No