Information card for entry 4003438

Structure parameters

• Formula: C39 H28 N3
• Calculated formula: C39 H28 N3
• SMILES: N1(N=C([N]c2ccc(cc12)C(=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)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: 9.7905 ± 0.0004 Å
• b: 9.3048 ± 0.0006 Å
• c: 16.1235 ± 0.0007 Å
• α: 90°
• β: 96.838 ± 0.004°
• γ: 90°
• Cell volume: 1458.38 ± 0.13 ų
• Cell temperature: 143 ± 0.1 K
• Ambient diffraction temperature: 143 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No