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Information card for entry 7121405
Preview
| Coordinates | 7121405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H22 F3 N O S |
|---|---|
| Calculated formula | C23 H22 F3 N O S |
| Title of publication | Cyanotrifluoromethylthiolation of unactivated dialkyl-substituted alkynes via cyano migration: synthesis of trifluoromethylthiolated acrylonitriles. |
| Authors of publication | Ji, Meishan; Yu, Jiajia; Zhu, Chen |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 50 |
| Pages of publication | 6812 - 6815 |
| a | 9.9522 ± 0.0007 Å |
| b | 10.1329 ± 0.0008 Å |
| c | 22.2305 ± 0.0018 Å |
| α | 77.562 ± 0.007° |
| β | 82.35 ± 0.006° |
| γ | 89.335 ± 0.006° |
| Cell volume | 2169.4 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1483 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.1926 |
| Weighted residual factors for all reflections included in the refinement | 0.2373 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121405.cif |
| 288248 | 2023-12-12 | cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names. |
7121405.cif |
| 228306 | 2019-11-17 | cif/ Updating files of 7121405 Original log message: Adding full bibliography for 7121405.cif. |
7121405.cif |
| 207033 | 2018-03-21 | cif/ Adding structures of 7121405 via cif-deposit CGI script. |
7121405.cif |
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Users of the data should acknowledge the original authors of the
structural data.