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Information card for entry 8106984
Preview
| Coordinates | 8106984.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H5 Cl N4 |
|---|---|
| Calculated formula | C9 H5 Cl N4 |
| SMILES | Clc1ncccc1NC=C(C#N)C#N |
| Title of publication | Crystal structure of 2-((2-chloropyridin-3-ylamino)methylene)malononitrile, C9H5ClN4 |
| Authors of publication | Ghorab, Mostafa M.; Alsaid, Mansour S.; Al-Mishari, Abdullah A.; AlRuqi, Obaid S.; Ghabbour, Hazem A. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 711 - 713 |
| a | 8.1178 ± 0.0004 Å |
| b | 7.2367 ± 0.0004 Å |
| c | 15.2585 ± 0.0008 Å |
| α | 90° |
| β | 101.506 ± 0.002° |
| γ | 90° |
| Cell volume | 878.36 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0546 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1128 |
| Weighted residual factors for all reflections included in the refinement | 0.117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282046 (current) | 2023-03-24 | cif/ Adding structures of 8106984 via cif-deposit CGI script. |
8106984.cif |
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Users of the data should acknowledge the original authors of the
structural data.