Information card for entry 1561085

Structure parameters

• Formula: C27 H29 B O
• Calculated formula: C27 H29 B O
• SMILES: B(O)(c1c(cc(cc1C)C)C)c1c(cccc1)C#Cc1ccc(cc1)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: 16.902 ± 0.0007 Å
• b: 9.4331 ± 0.0005 Å
• c: 15.2863 ± 0.0007 Å
• α: 90°
• β: 113.371 ± 0.003°
• γ: 90°
• Cell volume: 2237.26 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1435
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No