Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2237641
Preview
| Coordinates | 2237641.cif |
|---|---|
| Structure factors | 2237641.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 5-(4-Fluorophenyl)-3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
|---|---|
| Formula | C26 H23 F N6 S |
| Calculated formula | C26 H23 F N6 S |
| SMILES | S=C(Nc1ccccc1)N1N=C(CC1c1ccc(F)cc1)c1nnn(c1C)c1ccc(cc1)C |
| Title of publication | 5-(4-Fluorophenyl)-3-[5-methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
| Authors of publication | Abdel-Wahab, Bakr F.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o619 |
| a | 6.5449 ± 0.0005 Å |
| b | 26.103 ± 0.0017 Å |
| c | 14.3818 ± 0.0008 Å |
| α | 90° |
| β | 100.604 ± 0.007° |
| γ | 90° |
| Cell volume | 2415 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0981 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2237641.cif 2237641.hkl |
| 181298 | 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 2/23/76. |
2237641.cif 2237641.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. |
2237641.cif 2237641.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. |
2237641.cif 2237641.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237641.cif 2237641.hkl |
| 85381 | 2013-05-07 | cif/ Adding structures of 2237641 via cif-deposit CGI script. |
2237641.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.