Information card for entry 1575094

Structure parameters

• Formula: C22 H13 F2 N3 O2
• Calculated formula: C22 H13 F2 N3 O2
• Title of publication: Steric pressure in heteropentacenes modulates the photophysical properties - a molecular design strategy for functional materials.
• Authors of publication: Huber, Alexander; Thiele, Tobias; Rex, Tobias; Daniliuc, Constantin; Wölper, Christoph; Lorberg, Rick Y.; Höfmann, Lea; Strassert, Cristian A.; Giese, Michael; Voskuhl, Jens
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 34
• Pages of publication: 15723 - 15733
• a: 30.5559 ± 0.0013 Å
• b: 6.7574 ± 0.0003 Å
• c: 21.5694 ± 0.0009 Å
• α: 90°
• β: 124.734 ± 0.002°
• γ: 90°
• Cell volume: 3660 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0619
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No