Information card for entry 4074092

Structure parameters

• Formula: C46 H42 Si2 Zr
• Calculated formula: C46 H42 Si2 Zr
• SMILES: C1(=C(c2ccccc2)C(=C([Zr]234567891([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91)[Si](C)(C)C#Cc1ccccc1)c1ccccc1)[Si](C)(C#Cc1ccccc1)C
• Title of publication: Isolation and Synthetic Applications of 2,5-Bis(alkynylsilyl) Zirconacyclopentadienes
• Authors of publication: Liu, Junhui; Zhang, Wen-Xiong; Guo, Xiangyu; Hou, Zhaomin; Xi, Zhenfeng
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6812
• a: 28.421 ± 0.002 Å
• b: 11.0913 ± 0.001 Å
• c: 13.323 ± 0.0011 Å
• α: 90°
• β: 115.21 ± 0.001°
• γ: 90°
• Cell volume: 3799.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No