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Information card for entry 4033587
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4033587.cif |
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Original paper (by DOI) | HTML |
Formula | C9 H5 F6 N3 O |
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Calculated formula | C9 H5 F6 N3 O |
SMILES | O=N1c2c(NC(N=1)(C(F)(F)F)C(F)(F)F)cccc2 |
Title of publication | 3-Substituted Benzo[ e][1,2,4]triazines: Synthesis and Electronic Effects of the C(3) Substituent. |
Authors of publication | Bodzioch, Agnieszka; Pomikło, Dominika; Celeda, Małgorzata; Pietrzak, Anna; Kaszyński, Piotr |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 10 |
Pages of publication | 6377 - 6394 |
a | 10.9239 ± 0.0002 Å |
b | 22.6975 ± 0.0004 Å |
c | 8.8845 ± 0.0002 Å |
α | 90° |
β | 106.788 ± 0.002° |
γ | 90° |
Cell volume | 2108.98 ± 0.07 Å3 |
Cell temperature | 100 ± 0.2 K |
Ambient diffraction temperature | 100 ± 0.2 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 | 0.0443 |
Residual factor for significantly intense reflections | 0.0372 |
Weighted residual factors for significantly intense reflections | 0.096 |
Weighted residual factors for all reflections included in the refinement | 0.1005 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 1.54184 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/4033587.html
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Users of the data should acknowledge the original authors of the
structural data.