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Information card for entry 8106199
Preview
| Coordinates | 8106199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 Cl N O S |
|---|---|
| Calculated formula | C9 H10 Cl N O S |
| SMILES | Clc1cc(NC(=S)OCC)ccc1 |
| Title of publication | Crystal structure of N-(3-chlorophenyl)ethoxycarbothioamide, C9H10ClNOS |
| Authors of publication | Tan, Yee Seng; 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 | 511 - 512 |
| a | 18.8783 ± 0.0006 Å |
| b | 4.5518 ± 0.0002 Å |
| c | 23.6739 ± 0.0008 Å |
| α | 90° |
| β | 91.501 ± 0.004° |
| γ | 90° |
| Cell volume | 2033.61 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0781 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279462 (current) | 2022-11-22 | cif/ Adding structures of 8106199 via cif-deposit CGI script. |
8106199.cif |
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Users of the data should acknowledge the original authors of the
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