Information card for entry 1572550

Structure parameters

• Formula: C35 H50 Hf N4 Si
• Calculated formula: C35 H50 Hf N4 Si
• SMILES: [Hf]12(N([Si](c3[n]1c(c1c(C(=N2)C(C)C)cccc1)ccc3)(C)C)c1c(C(C)C)cccc1C(C)C)(N=C(C)C(C)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: 16.1939 ± 0.0014 Å
• b: 15.9751 ± 0.001 Å
• c: 27.1492 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7023.5 ± 0.9 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No