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Information card for entry 4003439
Preview
Coordinates | 4003439.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H28 N3 |
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Calculated formula | C39 H28 N3 |
SMILES | N1(N=C([N]c2c1cc(C(=C(c1ccccc1)c1ccccc1)c1ccccc1)cc2)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 | 9.7865 ± 0.0003 Å |
b | 9.3003 ± 0.0003 Å |
c | 16.1043 ± 0.0004 Å |
α | 90° |
β | 96.748 ± 0.003° |
γ | 90° |
Cell volume | 1455.62 ± 0.07 Å3 |
Cell temperature | 292.5 ± 0.4 K |
Ambient diffraction temperature | 292.5 ± 0.4 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 | 0.0575 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.1389 |
Weighted residual factors for all reflections included in the refinement | 0.1478 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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