Information card for entry 4079691

Structure parameters

• Formula: C56 H48 N2 Si Zr
• Calculated formula: C56 H48 N2 Si Zr
• SMILES: [Zr]123456789(N=C=C(c%10ccccc%10)c%10ccccc%10)([NH]=C(C(c%10ccccc%10)=C8[Si](C)(C)C#Cc8ccccc8)C(c8ccccc8)c8ccccc8)([cH]8[cH]4[cH]3[cH]2[cH]18)[cH]1[cH]9[cH]5[cH]6[cH]71
• 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: 28.747 ± 0.004 Å
• b: 14.691 ± 0.002 Å
• c: 22.158 ± 0.003 Å
• α: 90°
• β: 102.019 ± 0.002°
• γ: 90°
• Cell volume: 9153 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No