Information card for entry 7118000

Structure parameters

• Formula: C26 H15 B Br4
• Calculated formula: C26 H15 B Br4
• SMILES: Brc1c(B(c2c3c(Br)cccc3ccc2)c2c3c(Br)cccc3ccc2)c(Br)ccc1
• Title of publication: A boron-doped helicene as a highly soluble, benchtop-stable green emitter
• Authors of publication: Schickedanz, Kai; Trageser, Timo; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 87
• Pages of publication: 15808 - 15810
• a: 12.6333 ± 0.0009 Å
• b: 14.6789 ± 0.0007 Å
• c: 12.1639 ± 0.0008 Å
• α: 90°
• β: 94.908 ± 0.006°
• γ: 90°
• Cell volume: 2247.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0611
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7117996
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No