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Information card for entry 2239117
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| Coordinates | 2239117.cif |
|---|---|
| Structure factors | 2239117.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(2-Chloro-5-nitrophenyl)-<i>N</i>'-(3-chloropropionyl)thiourea |
|---|---|
| Formula | C10 H9 Cl2 N3 O3 S |
| Calculated formula | C10 H9 Cl2 N3 O3 S |
| SMILES | ClCCC(=O)NC(=S)Nc1cc(N(=O)=O)ccc1Cl |
| Title of publication | <i>N</i>-(2-Chloro-5-nitrophenyl)-<i>N</i>'-(3-chloropropionyl)thiourea |
| Authors of publication | Yamin, Bohari M.; Soh, Siti K. C.; Yusoff, Siti Fairus M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | o34 |
| a | 21.764 ± 0.006 Å |
| b | 5.2284 ± 0.0013 Å |
| c | 24.134 ± 0.006 Å |
| α | 90° |
| β | 106.388 ± 0.008° |
| γ | 90° |
| Cell volume | 2634.7 ± 1.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0424 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181891 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/91. |
2239117.cif 2239117.hkl |
| 181310 | 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 2/23/91. |
2239117.cif 2239117.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. |
2239117.cif 2239117.hkl |
| 105006 | 2014-03-11 | cif/ hkl/ Adding structures of 2239117 via cif-deposit CGI script. |
2239117.cif 2239117.hkl |
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Users of the data should acknowledge the original authors of the
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