Information card for entry 1570292

Structure parameters

• Formula: C28 H25 F4 N3
• Calculated formula: C28 H25 F4 N3
• Title of publication: Thermally activated delayed fluorescence in a mechanically soft charge-transfer complex: role of the locally excited state.
• Authors of publication: Kalita, Kalyan Jyoti; Mondal, Saikat; Reddy, C. Malla; Vijayaraghavan, Ratheesh K.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 47
• Pages of publication: 13870 - 13878
• a: 6.7353 ± 0.0003 Å
• b: 11.3696 ± 0.0005 Å
• c: 16.8733 ± 0.0008 Å
• α: 70.393 ± 0.004°
• β: 86.036 ± 0.004°
• γ: 79.883 ± 0.004°
• Cell volume: 1198.2 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0571
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No