Information card for entry 4073955

Structure parameters

• Formula: C45 H50 N4 Ti
• Calculated formula: C45 H50 N4 Ti
• SMILES: [Ti]123(N(C=C(C(=C3)c3ccc(cc3)C)c3ccc(cc3)C)C(C)(C)C)N(CC(CN1c1ccc(cc1)C)(C)c1[n]2cccc1)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: 30.081 ± 0.006 Å
• b: 13.029 ± 0.003 Å
• c: 21.53 ± 0.004 Å
• α: 90°
• β: 102.73 ± 0.03°
• γ: 90°
• Cell volume: 8231 ± 3 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: 0.1227
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections: 0.2367
• Weighted residual factors for significantly intense reflections: 0.2296
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0351
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No