Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7208601
Preview
| Coordinates | 7208601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | N,N'-bis(4-fluorophenyl)thiourea |
|---|---|
| Chemical name | N,N'-bis(4-fluorophenyl)thiourea |
| Formula | C13 H10 F2 N2 S |
| Calculated formula | C13 H10 F2 N2 S |
| SMILES | c1cc(F)ccc1NC(=S)Nc1ccc(cc1)F |
| Title of publication | A model for a solvent-free synthetic organic research laboratory: click-mechanosynthesis and structural characterization of thioureas without bulk solvents |
| Authors of publication | Štrukil, Vjekoslav; Igrc, Marina D.; Fábián, László; Eckert-Maksić, Mirjana; Childs, Scott L.; Reid, David G.; Duer, Melinda J.; Halasz, Ivan; Mottillo, Cristina; Friščić, Tomislav |
| Journal of publication | Green Chemistry |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 2462 |
| a | 8.3457 ± 0.0001 Å |
| b | 26.4224 ± 0.0002 Å |
| c | 5.3071 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1170.29 ± 0.13 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180417 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86. |
7208601.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208601.cif |
| 66550 | 2012-09-11 | cif/ Adding structures of 7208599, 7208600, 7208601, 7208602, 7208603, 7208604, 7208605, 7208606 via cif-deposit CGI script. |
7208601.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.