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Information card for entry 2229685
Preview
| Coordinates | 2229685.cif |
|---|---|
| Structure factors | 2229685.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (<i>E</i>)-<i>N</i>-(4-Chlorobenzylidene)-5-(4-methylphenyl)-1,3,4- thiadiazol-2-amine |
|---|---|
| Formula | C16 H12 Cl N3 S |
| Calculated formula | C16 H12 Cl N3 S |
| SMILES | s1c(nnc1/N=C/c1ccc(Cl)cc1)c1ccc(C)cc1 |
| Title of publication | (<i>E</i>)-<i>N</i>-(4-Chlorobenzylidene)-5-(4-methylphenyl)-1,3,4-thiadiazol-2-amine |
| Authors of publication | Yu, Peng; Wang, Peng; Zhang, Jian-Qiang; He, Qiu; Wan, Rong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o861 |
| a | 5.794 ± 0.0012 Å |
| b | 8.751 ± 0.0018 Å |
| c | 14.965 ± 0.003 Å |
| α | 98.64 ± 0.03° |
| β | 90.66 ± 0.03° |
| γ | 99.45 ± 0.03° |
| Cell volume | 739.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.0576 |
| Weighted residual factors for significantly intense reflections | 0.1479 |
| Weighted residual factors for all reflections included in the refinement | 0.179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229685.cif 2229685.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229685.cif 2229685.hkl |
| 181217 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/96. |
2229685.cif 2229685.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229685.cif 2229685.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229685.cif 2229685.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. | 2229685.cif 2229685.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229685.cif 2229685.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229685.cif 2229685.hkl |
| 19151 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229685 via cif-deposit CGI script. |
2229685.cif |
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Users of the data should acknowledge the original authors of the
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