Information card for entry 1561095

Structure parameters

• Formula: C48 H52 B2 O2
• Calculated formula: C48 H52 B2 O2
• 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: 8.5512 ± 0.0009 Å
• b: 11.0326 ± 0.001 Å
• c: 12.6835 ± 0.0012 Å
• α: 67.901 ± 0.007°
• β: 89.033 ± 0.008°
• γ: 67.825 ± 0.007°
• Cell volume: 1015.7 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No