Information card for entry 7711044

Structure parameters

• Formula: C19.33 H14.67 B2 Br2 O2.33
• Calculated formula: C18 H12 B2 Br2 O2
• Title of publication: Late-stage derivatization of a (B,O)2-doped perylene
• Authors of publication: Ouadoudi, Omar; Kaehler, Tanja; Çevik, Enes Görkem; Bolte, Michael; Stöger, Berthold; Virovets, Alexander; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 33.594 ± 0.003 Å
• b: 33.594 ± 0.003 Å
• c: 3.9159 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3827.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No