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Information card for entry 1538431
Preview
Coordinates | 1538431.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H8 N2 O3 S |
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Calculated formula | C17 H8 N2 O3 S |
SMILES | s1c(c2oc3ccccc3c(=O)c2O)ccc1C=C(C#N)C#N |
Title of publication | Excited-state intramolecular proton-transfer reaction demonstrating anti-Kasha behavior |
Authors of publication | Tseng, Huan-Wei; Shen, Jiun-Yi; Kuo, Ting-Yi; Tu, Ting-Syun; Chen, Yi-An; Demchenko, Alexander P.; Chou, Pi-Tai |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 1 |
Pages of publication | 655 |
a | 15.8828 ± 0.0018 Å |
b | 6.8328 ± 0.0008 Å |
c | 13.9502 ± 0.0016 Å |
α | 90° |
β | 107.844 ± 0.002° |
γ | 90° |
Cell volume | 1441.1 ± 0.3 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1021 |
Residual factor for significantly intense reflections | 0.0669 |
Weighted residual factors for significantly intense reflections | 0.162 |
Weighted residual factors for all reflections included in the refinement | 0.2021 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1538431.html
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