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Information card for entry 8106197
Preview
| Coordinates | 8106197.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 N3 O S |
|---|---|
| Calculated formula | C18 H17 N3 O S |
| SMILES | S=C(OC)Nc1ccccc1.n1ccc(cc1)c1ccncc1 |
| Title of publication | Crystal structure of the (E)-O-methyl-N-phenyl-thiocarbamate – 4,4′-bipyridine (1/1), C18H17N3OS |
| Authors of publication | Yeo, Chien Ing; Tiekink, Edward R.T. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 3 |
| Pages of publication | 503 - 505 |
| a | 13.4754 ± 0.0003 Å |
| b | 13.8997 ± 0.0003 Å |
| c | 18.03 ± 0.0004 Å |
| α | 90° |
| β | 107.202 ± 0.003° |
| γ | 90° |
| Cell volume | 3226.03 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279460 (current) | 2022-11-22 | cif/ Adding structures of 8106197 via cif-deposit CGI script. |
8106197.cif |
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Users of the data should acknowledge the original authors of the
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