Information card for entry 4119810

Structure parameters

• Common name: 4b
• Formula: C150 H177 F18 N3 O6
• Calculated formula: C150 H177 F18 N3 O6
• 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: 17.1224 ± 0.0017 Å
• b: 18.0032 ± 0.0017 Å
• c: 23.929 ± 0.002 Å
• α: 102.366 ± 0.001°
• β: 93.745 ± 0.001°
• γ: 113.254 ± 0.001°
• Cell volume: 6526.9 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.2319
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No