Information card for entry 1570135

Structure parameters

• Formula: C79 H53 Cl3 N6 O3
• Calculated formula: C79 H53 Cl3 N6 O3
• Title of publication: Simultaneously enhancing the planarity and electron-donating capability of donors for through-space charge transfer TADF towards deep-red emission.
• Authors of publication: Song, Xiu-Fang; Jiang, Chenglin; Li, Nengquan; Miao, Jingsheng; Li, Kai; Yang, Chuluo
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12246 - 12254
• a: 13.0796 ± 0.0004 Å
• b: 32.0909 ± 0.001 Å
• c: 13.9618 ± 0.0004 Å
• α: 90°
• β: 97.426 ± 0.002°
• γ: 90°
• Cell volume: 5811.1 ± 0.3 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.2807
• Weighted residual factors for all reflections included in the refinement: 0.3027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No