Information card for entry 4003440

Structure parameters

• Formula: C39 H28 N3
• Calculated formula: C39 H28 N3
• SMILES: N1(N=C([N]c2c1cccc2)c1ccccc1)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
• Title of publication: Observation of a Solid-State-Induced Thermally Populated Spin-Triplet State in Radical Regioisomers
• Authors of publication: Hu, Xiaoguang; Chen, Hanjiao; Zhao, Lei; Miao, Maosheng; Zheng, Yonghao
• Journal of publication: Chemistry of Materials
• Year of publication: 2019
• Journal volume: 31
• Journal issue: 24
• Pages of publication: 10256
• a: 9.6751 ± 0.0003 Å
• b: 19.2046 ± 0.0007 Å
• c: 15.8341 ± 0.0005 Å
• α: 90°
• β: 92.7 ± 0.003°
• γ: 90°
• Cell volume: 2938.81 ± 0.17 ų
• Cell temperature: 296.3 ± 0.9 K
• Ambient diffraction temperature: 296.3 ± 0.9 K
• Number of distinct elements: 3
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No