Information card for entry 7021880

Structure parameters

• Formula: C46 H38 B2
• Calculated formula: C46 H38 B2
• SMILES: B1(c2ccccc2B(c2c(ccc3c2cccc3)C)c2ccccc12)c1c(ccc2c1cccc2)C.c1ccccc1.c1ccccc1
• Title of publication: Effects of boron doping on the structural and optoelectronic properties of 9,10-diarylanthracenes.
• Authors of publication: Hoffend, Claas; Diefenbach, Martin; Januszewski, Estera; Bolte, Michael; Lerner, Hans-Wolfram; Holthausen, Max C.; Wagner, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 38
• Pages of publication: 13826 - 13837
• a: 9.2654 ± 0.0006 Å
• b: 20.7217 ± 0.001 Å
• c: 9.622 ± 0.0006 Å
• α: 90°
• β: 109.597 ± 0.005°
• γ: 90°
• Cell volume: 1740.37 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No