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Information card for entry 2230608
Preview
| Coordinates | 2230608.cif |
|---|---|
| Structure factors | 2230608.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(4-Bromobutanoyl)-<i>N</i>'-phenylthiourea |
|---|---|
| Formula | C11 H13 Br N2 O S |
| Calculated formula | C11 H13 Br N2 O S |
| SMILES | BrCCCC(=O)NC(=S)Nc1ccccc1 |
| Title of publication | <i>N</i>-(4-Bromobutanoyl)-<i>N</i>'-phenylthiourea |
| Authors of publication | Yamin, Bohari M.; Othman, Nur Eliyanti Ali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1629 |
| a | 14.689 ± 0.003 Å |
| b | 10.349 ± 0.002 Å |
| c | 18.249 ± 0.004 Å |
| α | 90° |
| β | 111.22 ± 0.005° |
| γ | 90° |
| Cell volume | 2586.1 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1044 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1476 |
| Weighted residual factors for all reflections included in the refinement | 0.177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 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. |
2230608.cif 2230608.hkl |
| 181228 | 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 2/23/06. |
2230608.cif 2230608.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. |
2230608.cif 2230608.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230608.cif 2230608.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. | 2230608.cif 2230608.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230608.cif 2230608.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230608.cif 2230608.hkl |
| 22912 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230608 via cif-deposit CGI script. |
2230608.cif |
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Users of the data should acknowledge the original authors of the
structural data.