Information card for entry 1574804

Structure parameters

• Formula: C38 H46 B2 N2 O2
• Calculated formula: C38 H46 B2 N2 O2
• SMILES: B1(c2ccc3cccc4B(c5ccc6cccc1c6c5c2c34)ON1C(CCCC1(C)C)(C)C)ON1C(CCCC1(C)C)(C)C
• 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: 14.2417 ± 0.0012 Å
• b: 14.4218 ± 0.0012 Å
• c: 16.509 ± 0.0015 Å
• α: 90°
• β: 103.326 ± 0.004°
• γ: 90°
• Cell volume: 3299.5 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No