Information card for entry 1574809

Structure parameters

• Formula: C104 H160 B2 K2 N6 O14
• Calculated formula: C104 H160 B2 K2 N6 O14
• SMILES: [B@]12(c3cccc4ccc5c(c34)c3c2ccc2cccc([B@@]45/C(=N/c5c(cccc5C(C)C)C(C)C)C(CC4(C)C)(C)C)c32)C(=N\c2c(cccc2C(C)C)C(C)C)\C(CC1(C)C)(C)C.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.O1CCCC1.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.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: 14.9184 ± 0.0006 Å
• b: 17.1615 ± 0.0007 Å
• c: 20.7225 ± 0.0009 Å
• α: 90°
• β: 106.128 ± 0.002°
• γ: 90°
• Cell volume: 5096.6 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No