Information card for entry 1565924

Structure parameters

• Formula: C54 H37 B O2
• Calculated formula: C54 H37 B O2
• SMILES: B12c3c4c5c6c1c(ccc6)c1ccc(c6cc7c(c2c16)c(c3cc1c2c(c(cc5)c41)cccc2)ccc7Oc1c(cc(cc1C)C)C)Oc1c(cc(cc1C)C)C
• Title of publication: Fully fused boron-doped polycyclic aromatic hydrocarbons: their synthesis, structure–property relationships, and self-assembly behavior in aqueous media
• Authors of publication: Narita, Hiroki; Choi, Heekyoung; Ito, Masato; Ando, Naoki; Ogi, Soichiro; Yamaguchi, Shigehiro
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1484 - 1491
• a: 18.5697 ± 0.0008 Å
• b: 12.0685 ± 0.0004 Å
• c: 16.8103 ± 0.0007 Å
• α: 90°
• β: 95.339 ± 0.004°
• γ: 90°
• Cell volume: 3751 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.1407
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No