Information card for entry 1564733

Structure parameters

• Formula: C51 H63 N Ti
• Calculated formula: C51 H63 N Ti
• SMILES: [Ti]123456789(N(c%10c(cccc%10C(C)C)C(C)C)C(C)=C9c9ccccc9)([c]9([cH]1[cH]2[cH]3[cH]49)C1C2CC3CC1CC(C2)C3)[cH]1[c]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: 19.3982 ± 0.0006 Å
• b: 19.9869 ± 0.0007 Å
• c: 10.3954 ± 0.0004 Å
• α: 90°
• β: 104.314 ± 0.002°
• γ: 90°
• Cell volume: 3905.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No