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Information card for entry 2239586
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| Coordinates | 2239586.cif |
|---|---|
| Structure factors | 2239586.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Bromophenyl)-3-(3-chloropropanoyl)thiourea |
|---|---|
| Formula | C10 H10 Br Cl N2 O S |
| Calculated formula | C10 H10 Br Cl N2 O S |
| SMILES | ClCCC(=O)NC(=S)Nc1ccc(cc1)Br |
| Title of publication | 1-(4-Bromophenyl)-3-(3-chloropropanoyl)thiourea |
| Authors of publication | Abosadiya, Hamza M.; Hasbullah, Siti Aishah; Yamin, Bohari M.; Fadzil, Adibatul H. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o685 |
| a | 5.3899 ± 0.0004 Å |
| b | 8.3705 ± 0.0005 Å |
| c | 13.7369 ± 0.0008 Å |
| α | 91.209 ± 0.002° |
| β | 96.417 ± 0.002° |
| γ | 92.731 ± 0.002° |
| Cell volume | 614.96 ± 0.07 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0534 |
| Residual factor for significantly intense reflections | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181895 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/95. |
2239586.cif 2239586.hkl |
| 181314 | 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 2/23/95. |
2239586.cif 2239586.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. |
2239586.cif 2239586.hkl |
| 114126 | 2014-05-22 | cif/ hkl/ Adding structures of 2239586 via cif-deposit CGI script. |
2239586.cif 2239586.hkl |
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Users of the data should acknowledge the original authors of the
structural data.