Information card for entry 4132549

Structure parameters

• Common name: PXZDMePDO
• Formula: C41 H30 N2 O4
• Calculated formula: C41 H30 N2 O4
• SMILES: c1(C(=O)C(C(=O)c2ccc(N3c4ccccc4Oc4c3cccc4)cc2)(C)C)ccc(N2c3ccccc3Oc3c2cccc3)cc1
• 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: 12.253 ± 0.003 Å
• b: 13.695 ± 0.003 Å
• c: 18.695 ± 0.005 Å
• α: 90°
• β: 102.729 ± 0.006°
• γ: 90°
• Cell volume: 3060 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No