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Information card for entry 2237795
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| Coordinates | 2237795.cif |
|---|---|
| Structure factors | 2237795.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (3-Chlorophenyl)[(<i>E</i>)-2-(1,3-dithiolan-2-ylidene)hydrazinylidene]methyl 3-chlorobenzoate |
|---|---|
| Formula | C17 H12 Cl2 N2 O2 S2 |
| Calculated formula | C17 H12 Cl2 N2 O2 S2 |
| SMILES | Clc1cccc(c1)/C(=N/N=C1SCCS1)OC(=O)c1cccc(c1)Cl |
| Title of publication | (3-Chlorophenyl)[(<i>E</i>)-2-(1,3-dithiolan-2-ylidene)hydrazinylidene]methyl 3-chlorobenzoate |
| Authors of publication | Yin, Ling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o714 |
| a | 8.96 ± 0.005 Å |
| b | 9.944 ± 0.006 Å |
| c | 11.128 ± 0.006 Å |
| α | 104.174 ± 0.008° |
| β | 111.041 ± 0.007° |
| γ | 99.41 ± 0.002° |
| Cell volume | 861.9 ± 0.9 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.0363 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0724 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.952 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237795.cif 2237795.hkl |
| 181299 | 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 2/23/77. |
2237795.cif 2237795.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. |
2237795.cif 2237795.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237795.cif 2237795.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237795.cif 2237795.hkl |
| 86459 | 2013-07-11 | cif/ Adding structures of 2237795 via cif-deposit CGI script. |
2237795.cif |
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Users of the data should acknowledge the original authors of the
structural data.