Information card for entry 1564260

Structure parameters

• Chemical name: 1:1 13-(dimesitylboryl)-N,N-di-p-tolyldibenzo[c,g]phenanthren-8-amine (3-B(Mes)2-[5]helix-12-N(p-Tol)2) mono- and dianion
• Formula: C76 H92 B K1.5 N O10
• Calculated formula: C76 H92 B K1.5 N O10
• 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: 13.5466 ± 0.0005 Å
• b: 15.538 ± 0.0006 Å
• c: 18.5839 ± 0.0006 Å
• α: 87.406 ± 0.003°
• β: 72.123 ± 0.003°
• γ: 67.804 ± 0.003°
• Cell volume: 3435.8 ± 0.2 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: 0.1319
• Residual factor for significantly intense reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.2569
• Weighted residual factors for all reflections included in the refinement: 0.2932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No