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Information card for entry 7246295
Preview
Coordinates | 7246295.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H16 N2 S |
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Calculated formula | C24 H16 N2 S |
SMILES | s1nc2c(ccc(c2n1)c1c(cccc1)c1ccccc1)c1ccccc1 |
Title of publication | Regioselective electrophilic aromatic borylation as a method for synthesising sterically hindered benzothiadiazole fluorophores |
Authors of publication | Taylor, Dominic; Malcomson, Thomas; Zhakeyev, Adilet; Rosair, Georgina M.; Paterson, Martin J.; Marques-Hueso, Jose; Dalgarno, Scott J.; Vilela, Filipe |
Journal of publication | RSC Advances |
Year of publication | 2023 |
Journal volume | 13 |
Journal issue | 9 |
Pages of publication | 5826 - 5832 |
a | 10.4393 ± 0.0006 Å |
b | 10.3703 ± 0.0005 Å |
c | 17.1418 ± 0.0012 Å |
α | 90° |
β | 107.199 ± 0.003° |
γ | 90° |
Cell volume | 1772.77 ± 0.18 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.036 |
Residual factor for significantly intense reflections | 0.0351 |
Weighted residual factors for significantly intense reflections | 0.0878 |
Weighted residual factors for all reflections included in the refinement | 0.0883 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
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/7246295.html
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structural data.