Information card for entry 1561091

Structure parameters

• Formula: C31 H30 B F3 O2
• Calculated formula: C31 H30 B F3 O2
• SMILES: B12c3c(C=C(O2)c2ccc(cc2)C(C)(C)C)cc(cc3C=C(O1)c1ccc(cc1)C(C)(C)C)C(F)(F)F
• 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: 35.674 ± 0.002 Å
• b: 10.716 ± 0.0005 Å
• c: 29.67 ± 0.002 Å
• α: 90°
• β: 98.307 ± 0.005°
• γ: 90°
• Cell volume: 11223.3 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.1687
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No