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Information card for entry 2225578
Preview
| Coordinates | 2225578.cif |
|---|---|
| Structure factors | 2225578.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | <i>N</i>'-benzoyl-<i>N</i>,<i>N</i>-diethylthiourea |
|---|---|
| Formula | C12 H16 N2 O S |
| Calculated formula | C12 H16 N2 O S |
| SMILES | S=C(N(CC)CC)NC(=O)c1ccccc1 |
| Title of publication | <i>N</i>'-Benzoyl-<i>N</i>,<i>N</i>-diethylthiourea: a monoclinic polymorph |
| Authors of publication | Gomes, Ligia R.; Santos, Luís M. N. B. F.; Coutinho, João A. P.; Schröder, Bernd; Low, John Nicolson |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o870 |
| a | 20.1727 ± 0.0007 Å |
| b | 8.4717 ± 0.0003 Å |
| c | 14.8345 ± 0.0006 Å |
| α | 90° |
| β | 106.553 ± 0.002° |
| γ | 90° |
| Cell volume | 2430.11 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
2225578.cif 2225578.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. |
2225578.cif 2225578.hkl |
| 181176 | 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 2/22/55. |
2225578.cif 2225578.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. |
2225578.cif 2225578.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225578.cif 2225578.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. | 2225578.cif 2225578.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225578.cif 2225578.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225578.cif 2225578.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225578.cif |
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Users of the data should acknowledge the original authors of the
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