Information card for entry 4135260

Structure parameters

• Formula: C22 H32 B Cl2 N Si2 Zr
• Calculated formula: C22 H32 B Cl2 N Si2 Zr
• SMILES: [Zr]12345678(Cl)(c9ccccc9B(Cl)N([Si](C)(C)C)[Si](C)(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]8[cH]6[cH]71
• Title of publication: Solution-Phase Synthesis of a Base-Free Benzoborirene and a Three-Dimensional Inorganic Analogue.
• Authors of publication: Zhang, Hui; Wang, Junyi; Yang, Weiguang; Xiang, Libo; Sun, Weicheng; Ming, Wenbo; Li, Yinxin; Lin, Zhenyang; Ye, Qing
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 16.4049 ± 0.0012 Å
• b: 16.8227 ± 0.0013 Å
• c: 18.9102 ± 0.0014 Å
• α: 90°
• β: 87.971 ± 0.002°
• γ: 90°
• Cell volume: 5215.5 ± 0.7 ų
• Cell temperature: 145 K
• Ambient diffraction temperature: 145 K
• Number of distinct elements: 7
• 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: 0.1347
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No