Information card for entry 1572546

Structure parameters

• Formula: C29 H39 Hf N3 Si
• Calculated formula: C29 H39 Hf N3 Si
• SMILES: [Hf]12(N([Si](c3[n]1c(ccc3)c1c2cccc1)(C)C)c1c(cccc1C(C)C)C(C)C)(C)[N]#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: 9.4363 ± 0.0004 Å
• b: 9.4941 ± 0.0004 Å
• c: 16.9652 ± 0.0007 Å
• α: 83.659 ± 0.001°
• β: 80.491 ± 0.001°
• γ: 70.284 ± 0.001°
• Cell volume: 1408.68 ± 0.1 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No