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Information card for entry 7113483
Preview
| Coordinates | 7113483.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H3 F4 N2 S2 |
|---|---|
| Calculated formula | C8 H3 F4 N2 S2 |
| SMILES | Fc1cc(C2=NSS[N]2)ccc1C(F)(F)F |
| Title of publication | Small molecule fixation by a dithiadiazolyl radical: X-ray crystal structures of (CF3C6H3FCNSSN)2and (CF3C6H3FCNSSN)2˙G (G = N2, Ar, CO2and SO2) |
| Authors of publication | Clarke, Caroline S.; Haynes, Delia A.; Rawson, Jeremy M.; Bond, Andrew D. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 22 |
| Pages of publication | 2774 - 2775 |
| a | 10.6611 ± 0.0006 Å |
| b | 11.6471 ± 0.0005 Å |
| c | 16.0947 ± 0.0005 Å |
| α | 75.318 ± 0.003° |
| β | 79.351 ± 0.003° |
| γ | 89.511 ± 0.002° |
| Cell volume | 1898.4 ± 0.15 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0712 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1295 |
| Weighted residual factors for all reflections included in the refinement | 0.1626 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7104885 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209680 (current) | 2018-08-14 | cif/7/ Updating bibliography in entries 7104885-7104889, 7113483-7113487. Marking entries 7113483-7113487 as duplicates of entries 7104885-7104889. |
7113483.cif |
| 180248 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34. |
7113483.cif |
| 115086 | 2014-06-02 | cif/ Adding structures of 7113483, 7113484, 7113485, 7113486, 7113487 via cif-deposit CGI script. |
7113483.cif |
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Users of the data should acknowledge the original authors of the
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