Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233530
Preview
| Coordinates | 2233530.cif |
|---|---|
| Structure factors | 2233530.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | N-(carbamoylcarbamothioyl)benzamide |
|---|---|
| Formula | C9 H9 N3 O2 S |
| Calculated formula | C9 H9 N3 O2 S |
| SMILES | c1(ccccc1)C(=O)NC(=S)NC(=O)N |
| Title of publication | 1-Benzoyl-2-thiobiuret |
| Authors of publication | Kang, Sung Kwon; Cho, Nam Sook; Jeon, Min Kyeong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o395 |
| a | 10.4583 ± 0.0003 Å |
| b | 12.8103 ± 0.0004 Å |
| c | 16.183 ± 0.0005 Å |
| α | 90° |
| β | 106.693 ± 0.001° |
| γ | 90° |
| Cell volume | 2076.73 ± 0.11 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0539 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 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. |
2233530.cif 2233530.hkl |
| 181257 | 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. |
2233530.cif 2233530.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. |
2233530.cif 2233530.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233530.cif 2233530.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. | 2233530.cif 2233530.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233530.cif 2233530.hkl |
| 38326 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233530 via cif-deposit CGI script. |
2233530.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.