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Information card for entry 7228891
Preview
| Coordinates | 7228891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,5-bis(chloromethyl)-1,4-bis[9trifluoromethyl0sulfonyl]piperazine |
|---|---|
| Formula | C4 H5 Cl F3 N O2 S |
| Calculated formula | C4 H5 Cl F3 N O2 S |
| Title of publication | Oxidative addition/cycloaddition of arenesulfonamides and triflamide to N-allyltriflamide and N,N-diallyltriflamide |
| Authors of publication | Shainyan, B. A.; Astakhova, V. V.; Ganin, A. S.; Moskalik, M. Yu; Sterkhova, I. V. |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 62 |
| Pages of publication | 38951 |
| a | 8.809 ± 0.0004 Å |
| b | 12.7998 ± 0.0006 Å |
| c | 7.22 ± 0.0003 Å |
| α | 90° |
| β | 91.795 ± 0.002° |
| γ | 90° |
| Cell volume | 813.68 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0314 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections included in the refinement | 0.0671 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228891.cif |
| 199697 | 2017-08-10 | cif/ Adding structures of 7228891, 7228892, 7228893 via cif-deposit CGI script. |
7228891.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.