Information card for entry 7063851

Structure parameters

• Formula: C26 H27 B Cl2 Zr
• Calculated formula: C26 H27 B Cl2 Zr
• Title of publication: DFT analysis and synthesis of anthracene analogues via zirconocene-mediated dimerization of boron-centered precursors
• Authors of publication: Zhang, Hui; Liu, Yu; Liu, Zhengxiong; Wang, Yin; Ren, Wei
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 25
• Pages of publication: 10949 - 10953
• a: 8.1723 ± 0.0005 Å
• b: 13.2099 ± 0.0009 Å
• c: 22.6697 ± 0.0015 Å
• α: 75.162 ± 0.002°
• β: 82.507 ± 0.002°
• γ: 79.423 ± 0.002°
• Cell volume: 2316.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.04 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No