Information card for entry 7701285

Structure parameters

• Formula: C33 H51 N Si2 Zr
• Calculated formula: C33 H51 N Si2 Zr
• Title of publication: A general benzylic C-H activation and C-C coupling reaction at zirconocenes mediated by C-N bond cleavage in tert-butylisocyanide ‒ unusual formation of iminoacyl complexes
• Authors of publication: Arndt, Perdita; Reiß, Melanie; Spannenberg, Anke; Schuenemann, Claas; Reiß, Fabian; Beweries, Torsten
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 30.5599 ± 0.0005 Å
• b: 11.0773 ± 0.0002 Å
• c: 21.33 ± 0.0004 Å
• α: 90°
• β: 105.473 ± 0.0006°
• γ: 90°
• Cell volume: 6959 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No