Information card for entry 1546176

Structure parameters

• Common name: (Cp)2Ti(u-H)(u-OTf)Al(H)C(TMS)3
• Formula: C21 H39 Al F3 O3 S Si3 Ti
• Calculated formula: C21 H39 Al F3 O3 S Si3 Ti
• Title of publication: Hydride oxidation from a titanium‒aluminum bimetallic complex: insertion, thermal and electrochemical reactivity
• Authors of publication: Brown, Alexandra C.; Altman, Alison B.; Lohrey, Trevor D.; Hohloch, Stephan; Arnold, John
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 15.9334 ± 0.0005 Å
• b: 8.8807 ± 0.0002 Å
• c: 41.2358 ± 0.0012 Å
• α: 90°
• β: 92.756 ± 0.002°
• γ: 90°
• Cell volume: 5828.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0785
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No