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Information card for entry 8107216
Preview
| Coordinates | 8107216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H9 Cl2 N3 O2 |
|---|---|
| Calculated formula | C13 H9 Cl2 N3 O2 |
| SMILES | Clc1ncccc1C(=O)NC(=O)Nc1c(Cl)cccc1 |
| Title of publication | The crystal structure of 2-chloro-N-((2-chlorophenyl)carbamoyl)nicotinamide, C13H9Cl2N3O2 |
| Authors of publication | Zhu, Jian-Liang; Liu, Xing-Hai |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 5 |
| Pages of publication | 787 - 788 |
| a | 7.918 ± 0.002 Å |
| b | 12.766 ± 0.003 Å |
| c | 13.767 ± 0.004 Å |
| α | 90° |
| β | 103.413 ± 0.009° |
| γ | 90° |
| Cell volume | 1353.6 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0549 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283818 (current) | 2023-05-17 | cif/ Adding structures of 8107216 via cif-deposit CGI script. |
8107216.cif |
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Users of the data should acknowledge the original authors of the
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