Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235894
Preview
| Coordinates | 2235894.cif |
|---|---|
| Structure factors | 2235894.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(2,4-Difluorophenyl)thiourea |
|---|---|
| Formula | C7 H6 F2 N2 S |
| Calculated formula | C7 H6 F2 N2 S |
| SMILES | NC(=S)Nc1ccc(cc1F)F |
| Title of publication | 1-(2,4-Difluorophenyl)thiourea |
| Authors of publication | Fun, Hoong-Kun; Quah, Ching Kheng; Nayak, Prakash S.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2460 |
| a | 6.426 ± 0.0007 Å |
| b | 36.908 ± 0.004 Å |
| c | 6.6821 ± 0.0007 Å |
| α | 90° |
| β | 100.464 ± 0.002° |
| γ | 90° |
| Cell volume | 1558.4 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0325 |
| Weighted residual factors for significantly intense reflections | 0.0721 |
| Weighted residual factors for all reflections included in the refinement | 0.0774 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181280 (current) | 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 2/23/58. |
2235894.cif 2235894.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. |
2235894.cif 2235894.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235894.cif 2235894.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. | 2235894.cif 2235894.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235894.cif 2235894.hkl |
| 65970 | 2012-09-06 | cif/ Adding structures of 2235894 via cif-deposit CGI script. |
2235894.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.