Information card for entry 1572548

Structure parameters

• Formula: C30 H40 Br0.5 Cl0.5 Hf N3 Si
• Calculated formula: C30 H40 Br0.5 Cl0.5 Hf N3 Si
• Title of publication: Reversible C–C bond formation in group 4 metal complexes: nitrile extrusion via β-aryl elimination
• Authors of publication: Kulyabin, Pavel S.; Goryunov, Georgy P.; Iashin, Andrei N.; Mladentsev, Dmitry Y.; Uborsky, Dmitry V.; Ehm, Christian; Canich, Jo Ann M.; Hagadorn, John R.; Voskoboynikov, Alexander Z.
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 9.2803 ± 0.0007 Å
• b: 37.819 ± 0.003 Å
• c: 9.6856 ± 0.0007 Å
• α: 90°
• β: 114.12 ± 0.0015°
• γ: 90°
• Cell volume: 3102.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No