Information card for entry 1561089

Structure parameters

• Formula: C28 H32 B4 O6
• Calculated formula: C28 H32 B4 O6
• SMILES: B12c3c4B(c5c1c(ccc5)C=C(B1OC(C(O1)(C)C)(C)C)O2)OC(=Cc4ccc3)B1OC(C(O1)(C)C)(C)C
• 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: 19.5614 ± 0.0014 Å
• b: 19.5614 ± 0.0014 Å
• c: 6.7125 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2568.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1878
• Residual factor for significantly intense reflections: 0.1169
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No