Information card for entry 1564259

Structure parameters

• Chemical name: 13-(dimesitylboryl)-N,N-di-p-tolyldibenzo[c,g]phenanthren-8-amine (3-B(Mes)2-[5]helix-12-N(p-Tol)2) monoanion
• Formula: C66 H72 B K N O6
• Calculated formula: C66 H72 B K N O6
• Title of publication: One- and Two-Electron Reduction of Triarylborane-Based Helical Donor-Acceptor Compounds
• Authors of publication: Jia, Xiangqing; Nitsch, Jörn; Wu, Zhu; Friedrich, Alexandra; Krebs, Johannes; Krummenacher, Ivo; Fantuzzi, Felipe; Braunschweig, Holger; Moos, Michael; Lambert, Christoph; Engels, Bernd; Marder, Todd B.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.842 ± 0.003 Å
• b: 13.762 ± 0.006 Å
• c: 24.038 ± 0.012 Å
• α: 73.438 ± 0.009°
• β: 86.26 ± 0.012°
• γ: 86.518 ± 0.008°
• Cell volume: 2795 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1467
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No