Information card for entry 1564734

Structure parameters

• Formula: C46 H61 N Ti
• Calculated formula: C46 H61 N Ti
• SMILES: [Ti]123456789(N(c%10c(cccc%10C(C)C)C(C)C)C(=CC9)C)([c]9([cH]1[cH]2[cH]3[cH]49)C1C2CC3CC1CC(C2)C3)[c]1([cH]8[cH]7[cH]6[cH]51)C1C2CC3CC1CC(C2)C3
• Title of publication: Selective Propargylic C(sp 3 )‒H Activation of Methyl-Substituted Alkynes Versus [2+2] Cycloaddition at a Titanium Imido Template
• Authors of publication: Fischer, Malte; Manssen, Manfred; Schmidtmann, Marc M.S.; Klüner, Thorsten T.K.; Beckhaus, Ruediger
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 14.6868 ± 0.0008 Å
• b: 11.3121 ± 0.0006 Å
• c: 22.0238 ± 0.0012 Å
• α: 90°
• β: 91.0155 ± 0.0016°
• γ: 90°
• Cell volume: 3658.4 ± 0.3 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: 0.0501
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No