Information card for entry 4079689

Structure parameters

• Formula: C40 H41 Br N2 Si Zr
• Calculated formula: C40 H41 Br N2 Si Zr
• SMILES: [Zr]123456789([N]%10=C(C%11([Si](NC(=C%11C%10=C9c9ccccc9)C(C)(C)C)(C)C)c9ccccc9)c9ccccc9)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[Br-]
• Title of publication: Reactivity of Seven-Membered Azazirconacycloallenes and Four-Membered Zirconacycles toward Diphenylacetonitrile
• Authors of publication: Zhao, Jing; Zhang, Shaoguang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 23
• Pages of publication: 8370
• a: 36.131 ± 0.007 Å
• b: 10.712 ± 0.002 Å
• c: 19.949 ± 0.004 Å
• α: 90°
• β: 100 ± 0.03°
• γ: 90°
• Cell volume: 7604 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No