Information card for entry 1549080

Structure parameters

• Chemical name: CX11
• Formula: C25 H15 N O2
• Calculated formula: C25 H15 N O2
• SMILES: O1c2c(cc(n3c4ccccc4c4c3cccc4)cc2)C(=O)c2c1cccc2
• Title of publication: Mechano-induced persistent room-temperature phosphorescence from purely organic molecules.
• Authors of publication: Mu, Yingxiao; Yang, Zhiyong; Chen, Junru; Yang, Zhan; Li, Wenlang; Tan, Xianbao; Mao, Zhu; Yu, Tao; Zhao, Juan; Zheng, Shizhao; Liu, Siwei; Zhang, Yi; Chi, Zhenguo; Xu, Jiarui; Aldred, Matthew P.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 3782 - 3787
• a: 15.4892 ± 0.0008 Å
• b: 7.8471 ± 0.0004 Å
• c: 15.5804 ± 0.0009 Å
• α: 90°
• β: 114.831 ± 0.007°
• γ: 90°
• Cell volume: 1718.65 ± 0.19 ų
• Cell temperature: 153 ± 7 K
• Ambient diffraction temperature: 153 ± 7 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: 0.0454
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No