Information card for entry 1561087

Structure parameters

• Formula: C16 H10 B2 O2
• Calculated formula: C16 H10 B2 O2
• SMILES: B12c3c4B(c5c1c(ccc5)C=CO2)OC=Cc4ccc3
• 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: 7.9871 ± 0.0013 Å
• b: 4.6704 ± 0.0005 Å
• c: 16.324 ± 0.003 Å
• α: 90°
• β: 101.395 ± 0.012°
• γ: 90°
• Cell volume: 596.93 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1371
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No