Information card for entry 7131353

Structure parameters

• Chemical name: HBC-3BO
• Formula: C114 H105 B3 O6
• Calculated formula: C114 H105 B3 O6
• SMILES: B12c3c(c4c5c(c3Oc3ccc(C(C)(C)C)cc23)c2cc(cc3c6c7c(c8c9c(c%10c%11c(c%12c(c4cc(C(C)(C)C)c%12)c4c5c(c23)c7c9c%114)c2c3B(c4cc(C(C)(C)C)ccc4Oc%103)c3c(ccc(C(C)(C)C)c3)O2)cc(C(C)(C)C)c8)c2Oc3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4Oc6c23)C(C)(C)C)Oc2c1cc(C(C)(C)C)cc2
• Title of publication: Distorted B/O-containing nanographenes with tunable optical properties.
• Authors of publication: Guo, Jiaxiang; Zhang, Tianyu; Li, Zeyi; Ye, Kaiqi; Wang, Yue; Dou, Chuandong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 18
• Pages of publication: 2644 - 2647
• a: 5.9 ± 0.0004 Å
• b: 19.5951 ± 0.0016 Å
• c: 20.0766 ± 0.0017 Å
• α: 107.678 ± 0.004°
• β: 94.661 ± 0.004°
• γ: 94.132 ± 0.004°
• Cell volume: 2192.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.2498
• Weighted residual factors for all reflections included in the refinement: 0.2725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No