Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235604
Preview
| Coordinates | 2235604.cif |
|---|---|
| Structure factors | 2235604.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(2,4-Difluorophenyl)-5-nitropyridine |
|---|---|
| Formula | C11 H6 F2 N2 O2 |
| Calculated formula | C11 H6 F2 N2 O2 |
| SMILES | Fc1c(c2ncc(N(=O)=O)cc2)ccc(F)c1 |
| Title of publication | 2-(2,4-Difluorophenyl)-5-nitropyridine |
| Authors of publication | Sun, Feng; Shen, Xuan; Zhao, Rui; Wang, Xin; Zhu, Dun-Ru |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2001 |
| a | 22.185 ± 0.004 Å |
| b | 3.7457 ± 0.0006 Å |
| c | 11.894 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 988.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181278 (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 2/23/56. |
2235604.cif 2235604.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. |
2235604.cif 2235604.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235604.cif 2235604.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. | 2235604.cif 2235604.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235604.cif 2235604.hkl |
| 64075 | 2012-08-11 | cif/ Adding structures of 2235604 via cif-deposit CGI script. |
2235604.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.