Information card for entry 1570346

Structure parameters

• Chemical name: 1,1'-bis[5-acenaphthyl(mesityl)boryl]ferrocene - fluorobenzene (1:0.5)
• Formula: C55 H50.5 B2 F0.5 Fe
• Calculated formula: C52 H48 B2 Fe
• SMILES: [Fe]12345678([c]9(B(c%10ccc%11c%12c(cccc%10%12)CC%11)c%10c(cc(cc%10C)C)C)[cH]1[cH]2[cH]3[cH]49)[c]1(B(c2ccc3c4c(cccc24)CC3)c2c(cc(cc2C)C)C)[cH]5[cH]6[cH]7[cH]81
• Title of publication: Rapid, iterative syntheses of unsymmetrical di- and triarylboranes from crystalline aryldifluoroboranes.
• Authors of publication: Turnbull, Douglas; Légaré, Marc-André
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 48
• Pages of publication: 14256 - 14261
• a: 31.0228 ± 0.0011 Å
• b: 7.557 ± 0.0003 Å
• c: 18.3028 ± 0.0008 Å
• α: 90°
• β: 97.668 ± 0.003°
• γ: 90°
• Cell volume: 4252.5 ± 0.3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 5
• 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: 0.1351
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1979
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9696
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No