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Information card for entry 8106443
Preview
| Coordinates | 8106443.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H10 Cl2 N2 O2 |
|---|---|
| Calculated formula | C7 H10 Cl2 N2 O2 |
| SMILES | ClCC(=O)Nc1cc[nH+]cc1.O.[Cl-] |
| Title of publication | Crystal Structure of 4-(2-chloroacetamido)pyridinium chloride monohydrate, C7H10Cl2N2O2 |
| Authors of publication | Ghorab, Mostafa M.; Alsaid, Mansour S.; Ghabbour, Hazem A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 1 |
| Pages of publication | 91 - 92 |
| a | 9.8798 ± 0.0003 Å |
| b | 13.9285 ± 0.0005 Å |
| c | 7.3161 ± 0.0003 Å |
| α | 90° |
| β | 100.512 ± 0.003° |
| γ | 90° |
| Cell volume | 989.88 ± 0.06 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0679 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1178 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280280 (current) | 2023-01-11 | cif/ Adding structures of 8106443 via cif-deposit CGI script. |
8106443.cif |
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Users of the data should acknowledge the original authors of the
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