Information card for entry 1561088

Structure parameters

• Formula: C51 H58 B2 O3
• Calculated formula: C51 H58 B2 O3
• Title of publication: One tool to bring them all: Au-catalyzed synthesis of B,O- and B,N-doped PAHs from boronic and borinic acids
• Authors of publication: Ouadoudi, Omar; Kaehler, Tanja; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 5898 - 5909
• a: 33.3265 ± 0.0016 Å
• b: 6.9745 ± 0.0002 Å
• c: 23.9282 ± 0.0012 Å
• α: 90°
• β: 125.567 ± 0.003°
• γ: 90°
• Cell volume: 4524.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No