Information card for entry 4064905

Structure parameters

• Formula: C44 H44 N2 Si Zr
• Calculated formula: C44 H44 N2 Si Zr
• SMILES: [Zr]123456789(N=C=C(c%10ccccc%10)c%10ccccc%10)([NH]=C(C(=C9[Si](C)(C)C)C)C(c9ccccc9)c9ccccc9)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Formation of Zirconocenes Containing Vinyl-imine and Keteniminate Species from Zirconacycles and Diphenylacetonitrile
• Authors of publication: Zhao, Jing; Zhang, Shaoguang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 13
• Pages of publication: 3464
• a: 13.56 ± 0.004 Å
• b: 18.179 ± 0.005 Å
• c: 17.708 ± 0.005 Å
• α: 90°
• β: 122.93 ± 0.004°
• γ: 90°
• Cell volume: 3663.8 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No