Information card for entry 4001566

Structure parameters

• Common name: 1038 cs Ph2-Bor-Br2Oxinat
• Formula: C21 H14 B Br2 N O
• Calculated formula: C21 H14 B Br2 N O
• SMILES: Brc1c2ccc[n]3[B](Oc(c(Br)c1)c23)(c1ccccc1)c1ccccc1
• Title of publication: Organoboron Quinolinolates with Extended Conjugated Chromophores: Synthesis, Structure, and Electronic and Electroluminescent Properties
• Authors of publication: Kappaun, Stefan; Rentenberger, Stephan; Pogantsch, Alexander; Zojer, Egbert; Mereiter, Kurt; Trimmel, Gregor; Saf, Robert; Möller, Kai C.; Stelzer, Franz; Slugovc, Christian
• Journal of publication: Chemistry of Materials
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3539
• a: 8.9807 ± 0.0004 Å
• b: 18.1461 ± 0.0009 Å
• c: 11.2254 ± 0.0005 Å
• α: 90°
• β: 101.851 ± 0.001°
• γ: 90°
• Cell volume: 1790.35 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.0251
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No