Information card for entry 4103250

Structure parameters

• Formula: C42 H53 N3 Si Zr
• Calculated formula: C42 H53 N3 Si Zr
• SMILES: [Zr]123456789(N(C(C(=C9c9ccc(cc9)C)C9=C([Si](N=C9C(C)(C)C)(C)C)c9ccc(cc9)C)=NC(C)C)C(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Cleavage and Reorganization of Zr-C/Si-C Bonds Leading to Zr/Si-N Organometallic and Heterocyclic Compounds
• Authors of publication: Shaoguang Zhang; Wen-Xiong Zhang; Jing Zhao; Zhenfeng Xi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 14042 - 14045
• a: 13.699 ± 0.003 Å
• b: 17.736 ± 0.004 Å
• c: 16.404 ± 0.003 Å
• α: 90°
• β: 103.28 ± 0.03°
• γ: 90°
• Cell volume: 3879 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2475
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.2109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No