Information card for entry 1573954

Structure parameters

• Formula: C41 H26 N4 O
• Calculated formula: C41 H26 N4 O
• SMILES: o1c(nnc1c1cc(c2cc(c3n(c4ccccc4)c4c(n3)c3c(c5c4cccc5)cccc3)ccc2)ccc1)c1ccccc1
• Title of publication: Multifunctional oxadiazole-based ultraviolet-emitting materials used as hosts for multicolor phosphorescence.
• Authors of publication: Chu, Lizhi; Ma, Chenglin; Zhang, Li; Zhou, Yannan; Song, Jingru; Sun, Qikun; Zhang, Shi-Tong; Yang, Wenjun; Xue, Shanfeng
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 12
• Pages of publication: 5252 - 5259
• a: 5.505 ± 0.0001 Å
• b: 19.8183 ± 0.0003 Å
• c: 27.3727 ± 0.0004 Å
• α: 90°
• β: 95.443 ± 0.001°
• γ: 90°
• Cell volume: 2972.89 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.048
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No