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Information card for entry 2231412
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| Coordinates | 2231412.cif |
|---|---|
| Structure factors | 2231412.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(3-chloro-4-methylphenyl)-1,2,3,5-dithiadiazol-3-yl |
|---|---|
| Formula | C8 H6 Cl N2 S2 |
| Calculated formula | C8 H6 Cl N2 S2 |
| SMILES | S1S[N]C(=N1)c1ccc(c(Cl)c1)C |
| Title of publication | The 4-(3-chloro-4-methylphenyl)-1,2,3,5-dithiadiazol-3-yl radical |
| Authors of publication | Cole, Jacqueline M.; Aherne, Christine M.; Howard, Judith A. K.; Banister, Arthur J.; Waddell, Paul G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2514 |
| a | 5.937 ± 0.003 Å |
| b | 13.407 ± 0.003 Å |
| c | 11.573 ± 0.003 Å |
| α | 90° |
| β | 95.87 ± 0.04° |
| γ | 90° |
| Cell volume | 916.4 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1071 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181236 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/14. |
2231412.cif 2231412.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231412.cif 2231412.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231412.cif 2231412.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231412.cif 2231412.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231412.cif 2231412.hkl |
| 27537 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231412 via cif-deposit CGI script. |
2231412.cif |
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Users of the data should acknowledge the original authors of the
structural data.