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Information card for entry 2239569
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| Coordinates | 2239569.cif |
|---|---|
| Structure factors | 2239569.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Chloro-2-benzoylaniline thiosemicarbazone |
|---|---|
| Chemical name | 2-Benzoyl-4-chloroaniline thiosemicarbazone |
| Formula | C14 H13 Cl N4 S |
| Calculated formula | C14 H13 Cl N4 S |
| SMILES | NC(=S)N/N=C(\c1cc(Cl)ccc1N)c1ccccc1 |
| Title of publication | 2-Benzoyl-4-chloroaniline thiosemicarbazone |
| Authors of publication | Bandeira, Katlen C. T.; Bresolin, Leandro; Lehmann, Ueslei Z.; Zambiazi, Priscilla J.; de Oliveira, Adriano Bof |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o680 |
| a | 22.46 ± 0.05 Å |
| b | 6.773 ± 0.014 Å |
| c | 19.28 ± 0.04 Å |
| α | 90° |
| β | 102.22 ± 0.06° |
| γ | 90° |
| Cell volume | 2866 ± 11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0552 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1087 |
| Weighted residual factors for all reflections included in the refinement | 0.1154 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| 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. |
2239569.cif 2239569.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. |
2239569.cif 2239569.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. |
2239569.cif 2239569.hkl |
| 113946 | 2014-05-18 | cif/ hkl/ Adding structures of 2239569 via cif-deposit CGI script. |
2239569.cif 2239569.hkl |
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Users of the data should acknowledge the original authors of the
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