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Information card for entry 7060240
Preview
Coordinates | 7060240.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H14 Br F6 N O4 S |
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Calculated formula | C20 H14 Br F6 N O4 S |
Title of publication | Synthesis, X-ray characterization and theoretical study of 3a,6:7,9a-diepoxybenzo[de]isoquinoline derivatives: on the importance of F⋯O interactions |
Authors of publication | Grudova, Mariya V.; Gil, Diego M.; Khrustalev, Victor N.; Nikitina, Eugeniya V.; Sinelshchikova, Anna A.; Grigoriev, Mikhail S.; Kletskov, Alexey V.; Frontera, Antonio; Zubkov, Fedor I. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2020 |
Journal volume | 44 |
Journal issue | 46 |
Pages of publication | 20167 - 20180 |
a | 13.111 ± 0.003 Å |
b | 5.176 ± 0.001 Å |
c | 14.827 ± 0.003 Å |
α | 90° |
β | 99.291 ± 0.01° |
γ | 90° |
Cell volume | 993 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 7 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0597 |
Residual factor for significantly intense reflections | 0.0557 |
Weighted residual factors for significantly intense reflections | 0.1282 |
Weighted residual factors for all reflections included in the refinement | 0.1312 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.79313 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7060240.html
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Users of the data should acknowledge the original authors of the
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