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Information card for entry 8102443
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| Coordinates | 8102443.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | N-[1-(2,6-dichloro-4-trifluoromethyl) phenyl-3-cyano-1H-pyrazol-5-yl]-N'-4-methoxybenzoyl Thioureas |
|---|---|
| Formula | C20 H12 Cl2 F3 N5 O2 S |
| Calculated formula | C20 H12 Cl2 F3 N5 O2 S |
| SMILES | Clc1cc(C(F)(F)F)cc(Cl)c1n1nc(cc1NC(=S)NC(=O)c1ccc(OC)cc1)C#N |
| Title of publication | Crystal structure of N-[1-(2,6-dichloro-4-trifluoromethyl)phenyl-3-cyano-1H-pyrazol-5-yl]-N'-4-methoxybenzoyl thioureas, C20H12Cl2F3N5O2S |
| Authors of publication | Xiao-Hong Zhang; Ping Zhong |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 3 |
| Pages of publication | 395 |
| a | 12.501 ± 0.005 Å |
| b | 24.987 ± 0.009 Å |
| c | 7.667 ± 0.003 Å |
| α | 90° |
| β | 108.185 ± 0.007° |
| γ | 90° |
| Cell volume | 2275.3 ± 1.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0736 |
| Residual factor for significantly intense reflections | 0.0632 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102443.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102443.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102443.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102443.cif |
| 13182 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102443 via cif-deposit CGI script. |
8102443.cif |
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