Information card for entry 1574806

Structure parameters

• Formula: C94 H136 B2 K2 N8 O14
• Calculated formula: C94 H136 B2 K2 N8 O14
• SMILES: B1(c2ccc3cccc4B(c5ccc6cccc1c6c5c2c34)c1n(ccn1)c1c(cccc1C(C)C)C(C)C)c1n(ccn1)c1c(cccc1C(C)C)C(C)C.[N]12(CC[O]3CC[O]4CC[N]5(CC[O]6CC[O]7CC1)CC[O]1CC[O]8CC2)[K]1345678.O1CCCC1.[N]12(CC[O]3CC[O]4CC[N]5(CC[O]6CC[O]7CC1)CC[O]1CC[O]8CC2)[K]1345678.O1CCCC1
• 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: 13.2016 ± 0.0003 Å
• b: 13.5917 ± 0.0003 Å
• c: 27.9529 ± 0.0008 Å
• α: 90°
• β: 91.891 ± 0.002°
• γ: 90°
• Cell volume: 5012.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0937
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No