Information card for entry 1565922

Structure parameters

• Formula: C49 H37 B Cl2 O2
• Calculated formula: C49 H37 B Cl2 O2
• 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: 9.0213 ± 0.0001 Å
• b: 12.4023 ± 0.0002 Å
• c: 32.9897 ± 0.0006 Å
• α: 90°
• β: 94.685 ± 0.001°
• γ: 90°
• Cell volume: 3678.72 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.4137 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No