Information card for entry 1572551

Structure parameters

• Formula: C41 H46 Hf N4 Si
• Calculated formula: C41 H46 Hf N4 Si
• SMILES: [Hf]12(N=C(c3ccccc3)c3c(c4[n]2c([Si](N1c1c(cccc1C(C)C)C(C)C)(C)C)ccc4)cccc3)(N=C(c1ccccc1)C)C
• Title of publication: Reversible C-C bond formation in group 4 metal complexes: nitrile extrusion <i>via</i> 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
• Journal volume: 15
• Journal issue: 38
• Pages of publication: 15825 - 15834
• a: 44.5128 ± 0.0008 Å
• b: 44.5128 ± 0.0008 Å
• c: 9.3817 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16098.4 ± 0.7 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No