Information card for entry 4119809

Structure parameters

• Common name: 3a
• Formula: C106 H70 F24 N4 O4
• Calculated formula: C106 H70 F24 N4 O4
• Title of publication: Pyrrole-Fused Azacoronene Family: The Influence of Replacement with Dialkoxybenzenes on the Optical and Electronic Properties in Neutral and Oxidized States
• Authors of publication: Masayoshi Takase; Tomoyuki Narita; Wataru Fujita; Motoko S. Asano; Tohru Nishinaga; Hiroaki Benten; Kenji Yoza; Klaus Müllen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8031 - 8040
• a: 18.648 ± 0.004 Å
• b: 38.15 ± 0.008 Å
• c: 15.294 ± 0.003 Å
• α: 90°
• β: 125.87 ± 0.03°
• γ: 90°
• Cell volume: 8817 ± 5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1743
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No