Information card for entry 1565923

Structure parameters

• Formula: C63 H53 B Cl2 O2 Si2
• Calculated formula: C63 H53 B Cl2 O2 Si2
• SMILES: B12c3c4ccc5cccc(c6c1c(ccc6)c1ccc(c6cc7c(c2c16)c4ccc7O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c35.C(Cl)Cl
• 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: 9.1151 ± 0.0002 Å
• b: 12.6682 ± 0.0002 Å
• c: 21.4094 ± 0.0004 Å
• α: 89.252 ± 0.002°
• β: 84.01 ± 0.002°
• γ: 84.665 ± 0.002°
• Cell volume: 2448.02 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1497
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No