Information card for entry 1570291

Structure parameters

• Formula: C18 H13 F2 N2
• Calculated formula: C18 H13 F2 N2
• 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: 9.21813 ± 0.00019 Å
• b: 19.4553 ± 0.0003 Å
• c: 8.39007 ± 0.00017 Å
• α: 90°
• β: 108.89 ± 0.002°
• γ: 90°
• Cell volume: 1423.65 ± 0.05 ų
• Cell temperature: 100 ± 0.13 K
• Ambient diffraction temperature: 100 ± 0.13 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No