Information card for entry 4132548

Structure parameters

• Formula: C39.75 H26 Cl2.5 N2 O4
• Calculated formula: C39.812 H26 Cl2.436 N2 O4
• Title of publication: De Novo Design of Excited-State Intramolecular Proton Transfer Emitters via a Thermally Activated Delayed Fluorescence Channel.
• Authors of publication: Wu, Kailong; Zhang, Tao; Wang, Zian; Wang, Lian; Zhan, Lisi; Gong, Shaolong; Zhong, Cheng; Lu, Zheng-Hong; Zhang, Song; Yang, Chuluo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 28
• Pages of publication: 8877 - 8886
• a: 9.1525 ± 0.001 Å
• b: 12.9741 ± 0.0012 Å
• c: 27.813 ± 0.003 Å
• α: 90°
• β: 95.477 ± 0.002°
• γ: 90°
• Cell volume: 3287.6 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.2561
• Weighted residual factors for all reflections included in the refinement: 0.3011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No