Information card for entry 4103254

Structure parameters

• Formula: C42 H44 N2 Si Zr
• Calculated formula: C42 H34 N2 Si Zr
• SMILES: [Zr]123456789(N=C(C%10([Si](N=C(C%10=C=C1c1ccc(C)cc1)C(C)(C)C)(C)C)c1ccc(cc1)C)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 15.934 ± 0.003 Å
• b: 15.239 ± 0.003 Å
• c: 15.016 ± 0.003 Å
• α: 90°
• β: 94.65 ± 0.03°
• γ: 90°
• Cell volume: 3634.2 ± 1.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3024
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.24
• Goodness-of-fit parameter for all reflections included in the refinement: 0.759
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No