Information card for entry 4103253

Structure parameters

• Formula: C40 H40 Cl N O Si Zr
• Calculated formula: C40 H40 Cl N O Si Zr
• SMILES: [Zr]12345678(Cl)(O[C@]9([Si](N=C(C(=C9c9ccccc9)C#Cc9ccccc9)C(C)(C)C)(C)C)c9ccccc9)([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: 9.5247 ± 0.0012 Å
• b: 18.891 ± 0.002 Å
• c: 19.036 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3425.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1007
• 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