Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2239849
Preview
| Coordinates | 2239849.cif |
|---|---|
| Structure factors | 2239849.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Fluoro-<i>N</i>-[2-(4-fluorobenzoyl)hydrazine-1-carbonothioyl]benzamide |
|---|---|
| Formula | C15 H11 F2 N3 O2 S |
| Calculated formula | C15 H11 F2 N3 O2 S |
| SMILES | S=C(NC(=O)c1ccc(cc1)F)NNC(=O)c1ccc(F)cc1 |
| Title of publication | Crystal structure of 4-fluoro-<i>N</i>-[2-(4-fluorobenzoyl)hydrazine-1-carbonothioyl]benzamide |
| Authors of publication | Firdausiah, Syadza; Salleh Huddin, Ameera Aqeela; Hasbullah, Siti Aishah; Yamin, Bohari M.; Yusoff, Siti Fairus M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 9 |
| Pages of publication | o915 - o916 |
| a | 11.6172 ± 0.0006 Å |
| b | 8.4086 ± 0.0005 Å |
| c | 30.0002 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2930.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0802 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181898 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/98. |
2239849.cif 2239849.hkl |
| 181317 | 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 2/23/98. |
2239849.cif 2239849.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2239849.cif 2239849.hkl |
| 121831 | 2014-08-10 | cif/ hkl/ Adding structures of 2239849 via cif-deposit CGI script. |
2239849.cif 2239849.hkl |
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.