Information card for entry 1565925

Structure parameters

• Formula: C50 H35 B O2
• Calculated formula: C50 H35 B O2
• SMILES: B12c3c4c5c6ccc7ccc8ccc9ccc(c1c9c8c7c26)c1ccc(c(cc4c(cc5)Oc2c(cc(cc2C)C)C)c31)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: 12.1456 ± 0.0004 Å
• b: 15.8222 ± 0.0005 Å
• c: 35.8589 ± 0.0012 Å
• α: 90°
• β: 98.879 ± 0.003°
• γ: 90°
• Cell volume: 6808.4 ± 0.4 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: 0.1737
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1272
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No