Information card for entry 1575097

Structure parameters

• Formula: C23 H15 F2 N3 O2
• Calculated formula: C23 H15 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: 11.6575 ± 0.0002 Å
• b: 12.9957 ± 0.0003 Å
• c: 14.0878 ± 0.0003 Å
• α: 66.322 ± 0.001°
• β: 89.808 ± 0.001°
• γ: 75.429 ± 0.001°
• Cell volume: 1880.21 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0417
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No