Information card for entry 4103247

Structure parameters

• Formula: C40 H48 N2 Si Zr
• Calculated formula: C40 H48 N2 Si Zr
• SMILES: [Zr]123456789([N]#CC(C)(C)C)([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]5[cH]6[cH]7[cH]91)C(=C8C1=C([Si](N=C1C(C)(C)C)(C)C)c1ccc(cc1)C)c1ccc(cc1)C
• 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: 20.116 ± 0.003 Å
• b: 9.738 ± 0.005 Å
• c: 18.742 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3671 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No