Information card for entry 4033167

Structure parameters

• Formula: C44.5 H8.75 Br8 Cl2.25 F14 N4 S4
• Calculated formula: C44.5 H8.75 Br8 Cl2.25 F14 N4 S4
• Title of publication: (Oligo-)Thiophene Functionalized Tetraazaperopyrenes: Donor-Acceptor Dyes and Ambipolar Organic Semiconductors.
• Authors of publication: Hahn, Lena; Hermannsdorfer, André; Günther, Benjamin; Wesp, Tobias; Bühler, Bastian; Zschieschang, Ute; Wadepohl, Hubert; Klauk, Hagen; Gade, Lutz H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12492 - 12502
• a: 15.2196 ± 0.0007 Å
• b: 15.3694 ± 0.0005 Å
• c: 24.0731 ± 0.0006 Å
• α: 101.545 ± 0.002°
• β: 102.351 ± 0.003°
• γ: 105.027 ± 0.003°
• Cell volume: 5114 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1579
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No