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Information card for entry 4037914
Preview
Coordinates | 4037914.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H25 N3 S |
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Calculated formula | C28 H25 N3 S |
SMILES | c1c2c(c(c3ccc(cc3)N3c4ccccc4Sc4ccccc34)nn1)CCCCCC2 |
Title of publication | Donor-acceptor 1,2,4,5-Tetrazines Prepared by Buchwald-Hartwig Cross-Coupling Reaction and Their Photoluminescence Turn-on Property by Inverse Electron Demand Diels-Alder Reaction. |
Authors of publication | Qu, Yangyang; Pander, Piotr Henryk; Vybornyi, Oleh; Vasylieva, Marharyta; Guillot, Régis; Miomandre, Fabien; Dias, Fernando B.; Skabara, Peter J.; Data, Przemyslaw; Clavier, Gilles; Audebert, Pierre |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2020 |
a | 14.502 ± 0.005 Å |
b | 11.158 ± 0.004 Å |
c | 15.629 ± 0.006 Å |
α | 90° |
β | 116.616 ± 0.009° |
γ | 90° |
Cell volume | 2261 ± 1.4 Å3 |
Cell temperature | 250 ± 1 K |
Ambient diffraction temperature | 250 ± 1 K |
Number of distinct elements | 4 |
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 | 0.1904 |
Residual factor for significantly intense reflections | 0.0534 |
Weighted residual factors for significantly intense reflections | 0.0991 |
Weighted residual factors for all reflections included in the refinement | 0.118 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.897 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037914.html
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