Information card for entry 7118002

Structure parameters

• Formula: C31 H20 B N
• Calculated formula: C31 H20 B N
• SMILES: [B]12(c3c(cccc3c3c4c2cccc4ccc3)c2c3c1cccc3ccc2)[n]1ccccc1
• 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: 48.2907 ± 0.0017 Å
• b: 48.2907 ± 0.0017 Å
• c: 48.2907 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 112614 ± 7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 219
• Hermann-Mauguin space group symbol: F -4 3 c
• Hall space group symbol: F -4a 2 3
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7117998
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No