Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236211
Preview
| Coordinates | 2236211.cif |
|---|---|
| Structure factors | 2236211.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Carbamoylpyridin-1-ium 2,2,2-trichloroacetate‒isonicotinamide (1/1) |
|---|---|
| Formula | C14 H13 Cl3 N4 O4 |
| Calculated formula | C14 H13 Cl3 N4 O4 |
| SMILES | ClC(Cl)(Cl)C(=O)[O-].[nH+]1ccc(cc1)C(=O)N.n1ccc(cc1)C(=O)N |
| Title of publication | 4-Carbamoylpyridin-1-ium 2,2,2-trichloroacetate‒isonicotinamide (1/1) |
| Authors of publication | Perdih, Franc |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | o2818 |
| a | 13.791 ± 0.0003 Å |
| b | 22.668 ± 0.0005 Å |
| c | 5.634 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1761.27 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0476 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (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 2/23/62. |
2236211.cif 2236211.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. |
2236211.cif 2236211.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236211.cif 2236211.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. | 2236211.cif 2236211.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236211.cif 2236211.hkl |
| 69780 | 2012-12-21 | cif/ Adding structures of 2236211 via cif-deposit CGI script. |
2236211.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.