Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241022
Preview
| Coordinates | 2241022.cif |
|---|---|
| Structure factors | 2241022.hkl |
| Original IUCr paper | HTML |
| Common name | Fenbuconazole |
|---|---|
| Chemical name | (<i>RS</i>)-4-(4-Chlorophenyl)-2-phenyl-2-(1<i>H</i>-1,2,4-triazol-1-ylmethyl)butyronitrile |
| Formula | C19 H17 Cl N4 |
| Calculated formula | C19 H17 Cl N4 |
| SMILES | Clc1ccc(cc1)CCC(c1ccccc1)(C#N)Cn1ncnc1 |
| Title of publication | Crystal structure of fenbuconazole |
| Authors of publication | Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 9 |
| Pages of publication | o680 - o681 |
| a | 12.4606 ± 0.0003 Å |
| b | 6.7404 ± 0.0002 Å |
| c | 20.5394 ± 0.0005 Å |
| α | 90° |
| β | 95.455 ± 0.002° |
| γ | 90° |
| Cell volume | 1717.28 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0599 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.0996 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241022.cif 2241022.hkl |
| 153584 | 2015-08-22 | cif/ hkl/ Adding structures of 2241022 via cif-deposit CGI script. |
2241022.cif 2241022.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.