Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232125
Preview
| Coordinates | 2232125.cif |
|---|---|
| Structure factors | 2232125.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(3-Chlorophenyl)-2-methyl-4-nitro-1<i>H</i>-imidazole-5-carboxamide |
|---|---|
| Formula | C11 H9 Cl N4 O3 |
| Calculated formula | C11 H9 Cl N4 O3 |
| SMILES | n1(c2cc(Cl)ccc2)c(C)nc(N(=O)=O)c1C(=O)N |
| Title of publication | 1-(3-Chlorophenyl)-2-methyl-4-nitro-1<i>H</i>-imidazole-5-carboxamide |
| Authors of publication | Korzański, Artur; Wagner, Paweł; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o2626 |
| a | 21.8417 ± 0.0014 Å |
| b | 7.371 ± 0.0004 Å |
| c | 16.2467 ± 0.001 Å |
| α | 90° |
| β | 108.68 ± 0.007° |
| γ | 90° |
| Cell volume | 2477.9 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0494 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2232125.cif 2232125.hkl |
| 181243 | 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 2/23/21. |
2232125.cif 2232125.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. |
2232125.cif 2232125.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232125.cif 2232125.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. | 2232125.cif 2232125.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2232125.cif 2232125.hkl |
| 29421 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232125 via cif-deposit CGI script. |
2232125.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.