Information card for entry 4126656

Structure parameters

• Formula: C64 H98 K N4 O9 Si2
• Calculated formula: C64 H98 K N4 O9 Si2
• Title of publication: Preparation, Properties, and Structures of the Radical Anions and Dianions of Azapentacenes.
• Authors of publication: Ji, Lei; Friedrich, Alexandra; Krummenacher, Ivo; Eichhorn, Antonius; Braunschweig, Holger; Moos, Michael; Hahn, Sebastian; Geyer, Florian L.; Tverskoy, Olena; Han, Jie; Lambert, Christoph; Dreuw, Andreas; Marder, Todd B.; Bunz, Uwe H. F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 20.974 ± 0.014 Å
• b: 11.896 ± 0.009 Å
• c: 27.54 ± 0.02 Å
• α: 90°
• β: 104.7 ± 0.03°
• γ: 90°
• Cell volume: 6646 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No