Information card for entry 4132652

Structure parameters

• Formula: C39 H55 N3 Si Zr
• Calculated formula: C39 H55 N3 Si Zr
• SMILES: [Zr]123456(N([Si]([c]72[c]4([c]5(C)[c]6([c]37C)C)C)(C)C)C(C)(C)C)[N](=C2C(=[N]1c1c(C)cccc1C)CC(=C(C2)C)C)c1c(C)cccc1C
• Title of publication: Insertion of Isonitriles into the M-C Bonds of Group 4 Dialkyl Complexes.
• Authors of publication: Chen, Jiawei; Yassin, Nadine; Gunasekara, Thilina; Norton, Jack R.; Rauch, Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8980 - 8989
• a: 13.7071 ± 0.0016 Å
• b: 14.6675 ± 0.0017 Å
• c: 18.238 ± 0.002 Å
• α: 84.8197 ± 0.0017°
• β: 77.1803 ± 0.0017°
• γ: 89.5273 ± 0.0017°
• Cell volume: 3560.5 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0793
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No