Information card for entry 7711043

Structure parameters

• Formula: C18 H10.27 B2 Br3.73 O2
• Calculated formula: C18 H10.27 B2 Br3.73 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: 13.9949 ± 0.0014 Å
• b: 4.1803 ± 0.0003 Å
• c: 15.8146 ± 0.0015 Å
• α: 90°
• β: 106.946 ± 0.007°
• γ: 90°
• Cell volume: 885.03 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No