Information card for entry 1575095

Structure parameters

• Formula: C34 H22 N4 O2
• Calculated formula: C34 H22 N4 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: 6.8945 ± 0.0007 Å
• b: 7.9423 ± 0.0008 Å
• c: 12.3462 ± 0.0012 Å
• α: 74.095 ± 0.003°
• β: 83.457 ± 0.003°
• γ: 82.201 ± 0.003°
• Cell volume: 642.07 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No