Information card for entry 1574811

Structure parameters

• Formula: C76 H86 B2 Cl4 F12 N4 Sb2
• Calculated formula: C76 H86 B2 Cl4 F12 N4 Sb2
• SMILES: B1(c2cccc3c2c2c4c1ccc1cccc(B(c2cc3)c2n(cc[n+]2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c41)c1n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[F-][Sb](F)(F)(F)(F)F.C(Cl)Cl.[F-][Sb](F)(F)(F)(F)F.C(Cl)Cl
• Title of publication: Carbene-stabilized 6,12-diboraanthanthrenes: unveiling the multistage redox properties of polycyclic aromatic hydrocarbons featuring electron-rich boron centers.
• Authors of publication: Wang, Yuyi; Shi, Tao; Yue, Ling; Zhou, Guijiang; Su, Bochao
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 27
• Pages of publication: 12510 - 12518
• a: 12.4457 ± 0.0007 Å
• b: 27.8277 ± 0.0017 Å
• c: 13.024 ± 0.0008 Å
• α: 90°
• β: 95.719 ± 0.002°
• γ: 90°
• Cell volume: 4488.2 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No