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Information card for entry 2018441
Preview
| Coordinates | 2018441.cif |
|---|---|
| Structure factors | 2018441.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | dimethyl (3,4-dichlorobenzoyl)-1-methylcarbonohydrazonodithioate |
|---|---|
| Formula | C11 H12 Cl2 N2 O S2 |
| Calculated formula | C11 H12 Cl2 N2 O S2 |
| SMILES | S(C(SC)=NN(C)C(=O)c1cc(Cl)c(Cl)cc1)C |
| Title of publication | Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity. IV. Diesters of benzoylcarbonohydrazonodithioic acid |
| Authors of publication | Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Foks, Henryk; Główka, Marek L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o99 - o103 |
| a | 8.9307 ± 0.0004 Å |
| b | 9.0858 ± 0.0007 Å |
| c | 10.3873 ± 0.0005 Å |
| α | 65.039 ± 0.006° |
| β | 69.172 ± 0.004° |
| γ | 74.892 ± 0.005° |
| Cell volume | 708.08 ± 0.08 Å3 |
| Cell temperature | 291 K |
| Ambient diffraction temperature | 291 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301798 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure. |
2018441.cif 2018441.hkl |
| 201957 | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018441.cif 2018441.hkl |
| 180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018441.cif 2018441.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018441.cif 2018441.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018441.cif 2018441.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. | 2018441.cif 2018441.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018441.cif 2018441.hkl |
| 51301 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018439, 2018440, 2018441, 2018442 via cif-deposit CGI script. |
2018441.cif |
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Users of the data should acknowledge the original authors of the
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