Information card for entry 1570134

Structure parameters

• Formula: C59 H44 Cl2 N4 O3
• Calculated formula: C59 H44 Cl2 N4 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: 11.939 ± 0.0013 Å
• b: 12.0965 ± 0.0011 Å
• c: 17.2673 ± 0.0016 Å
• α: 103.388 ± 0.008°
• β: 108.096 ± 0.009°
• γ: 95.332 ± 0.008°
• Cell volume: 2269 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.127
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No