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Information card for entry 2233521
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| Coordinates | 2233521.cif |
|---|---|
| Structure factors | 2233521.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Chlorophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
|---|---|
| Formula | C14 H12 Cl N3 S2 |
| Calculated formula | C14 H12 Cl N3 S2 |
| SMILES | Clc1ccc(cc1)C1=NN(C(C1)c1cccs1)C(=S)N |
| Title of publication | 3-(4-Chlorophenyl)-5-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide |
| Authors of publication | Fun, Hoong-Kun; Suwunwong, Thitipone; Chantrapromma, Suchada |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o259 - o260 |
| a | 6.7784 ± 0.0003 Å |
| b | 25.2104 ± 0.0011 Å |
| c | 8.4628 ± 0.0004 Å |
| α | 90° |
| β | 90.339 ± 0.002° |
| γ | 90° |
| Cell volume | 1446.15 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1327 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181257 (current) | 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 2/23/35. |
2233521.cif 2233521.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. |
2233521.cif 2233521.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2233521.cif 2233521.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233521.cif 2233521.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. | 2233521.cif 2233521.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233521.cif 2233521.hkl |
| 38317 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233521 via cif-deposit CGI script. |
2233521.cif |
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Users of the data should acknowledge the original authors of the
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