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Information card for entry 2233077
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| Coordinates | 2233077.cif |
|---|---|
| Structure factors | 2233077.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | 1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea |
|---|---|
| Chemical name | 1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea |
| Formula | C14 H9 Cl3 N2 O S |
| Calculated formula | C14 H9 Cl3 N2 O S |
| SMILES | C(=S)(Nc1c(cc(c(c1)Cl)Cl)Cl)NC(=O)c1ccccc1 |
| Title of publication | 1-Benzoyl-3-(2,4,5-trichlorophenyl)thiourea |
| Authors of publication | Rauf, M. Khawar; Ebihara, Masahiro; Badshah, Amin; Imtiaz-ud-Din |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o119 |
| a | 33.111 ± 0.008 Å |
| b | 3.8413 ± 0.0007 Å |
| c | 25.22 ± 0.006 Å |
| α | 90° |
| β | 115.995 ± 0.002° |
| γ | 90° |
| Cell volume | 2883.2 ± 1.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.7107 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. |
2233077.cif 2233077.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. |
2233077.cif 2233077.hkl |
| 181252 | 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 2/23/30. |
2233077.cif 2233077.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. |
2233077.cif 2233077.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233077.cif 2233077.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. | 2233077.cif 2233077.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233077.cif 2233077.hkl |
| 32129 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233077 via cif-deposit CGI script. |
2233077.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.