Information card for entry 4003436

Structure parameters

• Formula: C39 H28 N3
• Calculated formula: C39 H28 N3
• SMILES: N1(N=C([N]c2ccccc12)c1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1)c1ccccc1
• 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: 10.7797 ± 0.0004 Å
• b: 10.8247 ± 0.0004 Å
• c: 13.9842 ± 0.0005 Å
• α: 95.93 ± 0.003°
• β: 111.005 ± 0.002°
• γ: 104.877 ± 0.002°
• Cell volume: 1437.36 ± 0.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No