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Information card for entry 7242637
Preview
| Coordinates | 7242637.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H13 Cl2 N O2 S |
|---|---|
| Calculated formula | C17 H13 Cl2 N O2 S |
| Title of publication | The second example of doubly enantiophobic behavior during crystallization: a detailed crystallographic, thermochemical and spectroscopic study |
| Authors of publication | Gerasimova, Daria P.; Saifina, Alina F.; Zakharychev, Dmitry V.; Fayzullin, Robert R.; Kurbangalieva, Almira R.; Lodochnikova, Olga A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 21 |
| Pages of publication | 3907 - 3918 |
| a | 9.6734 ± 0.0007 Å |
| b | 9.6734 ± 0.0007 Å |
| c | 31.308 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2537.1 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 169 |
| Hermann-Mauguin space group symbol | P 61 |
| Hall space group symbol | P 61 |
| Residual factor for all reflections | 0.2147 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242637.cif |
| 265991 | 2021-06-05 | cif/ Updating files of 7242637, 7242638 Original log message: Adding full bibliography for 7242637--7242638.cif. |
7242637.cif |
| 264068 | 2021-04-13 | cif/ Adding structures of 7242637, 7242638 via cif-deposit CGI script. |
7242637.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.