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Information card for entry 2233912
Preview
| Coordinates | 2233912.cif |
|---|---|
| Structure factors | 2233912.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-1-(2,5-Dichlorothiophen-3-yl)ethanone [8-(trifluoromethyl)quinolin-4-yl]hydrazone |
|---|---|
| Formula | C16 H10 Cl2 F3 N3 S |
| Calculated formula | C16 H10 Cl2 F3 N3 S |
| SMILES | c12c(cccc1c(ccn2)N/N=C(C)/c1cc(sc1Cl)Cl)C(F)(F)F |
| Title of publication | (<i>E</i>)-1-(2,5-Dichlorothiophen-3-yl)ethanone [8-(trifluoromethyl)quinolin-4-yl]hydrazone |
| Authors of publication | Dayananda, A. S.; Yathirajan, H. S.; Harrison, William T. A.; Slawin, Alexandra M. Z. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o790 |
| a | 7.687 ± 0.002 Å |
| b | 14.392 ± 0.005 Å |
| c | 14.36 ± 0.005 Å |
| α | 90° |
| β | 95.053 ± 0.009° |
| γ | 90° |
| Cell volume | 1582.5 ± 0.9 Å3 |
| Cell temperature | 73 ± 2 K |
| Ambient diffraction temperature | 73 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0617 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1277 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
2233912.cif 2233912.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2233912.cif 2233912.hkl |
| 181261 | 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 2/23/39. |
2233912.cif 2233912.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. |
2233912.cif 2233912.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233912.cif 2233912.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. | 2233912.cif 2233912.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233912.cif 2233912.hkl |
| 51164 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233912 via cif-deposit CGI script. |
2233912.cif |
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Users of the data should acknowledge the original authors of the
structural data.