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Information card for entry 4131677
Preview
| Coordinates | 4131677.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H7 Cl F N O S |
|---|---|
| Calculated formula | C11 H7 Cl F N O S |
| SMILES | Clc1sc(N(C=O)c2ccc(F)cc2)cc1 |
| Title of publication | The Origin of Chalcogen-Bonding Interactions. |
| Authors of publication | Pascoe, Dominic J.; Ling, Kenneth B.; Cockroft, Scott L. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 42 |
| Pages of publication | 15160 - 15167 |
| a | 12.0608 ± 0.0006 Å |
| b | 12.0783 ± 0.0006 Å |
| c | 7.3327 ± 0.0005 Å |
| α | 90° |
| β | 93.252 ± 0.005° |
| γ | 90° |
| Cell volume | 1066.46 ± 0.1 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 7 |
| 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 | 0.0548 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 241850 (current) | 2019-11-25 | cif/ Adding structures of 4131677 via cif-deposit CGI script. |
4131677.cif |
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Users of the data should acknowledge the original authors of the
structural data.