Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241312
Preview
| Coordinates | 2241312.cif |
|---|---|
| Structure factors | 2241312.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-(2,2,2-Trichloro-1-hydroxyethyl)formamide |
|---|---|
| Formula | C3 H4 Cl3 N O2 |
| Calculated formula | C3 H4 Cl3 N O2 |
| SMILES | ClC(Cl)(Cl)C(O)NC=O |
| Title of publication | Crystal structure of <i>N</i>-(2,2,2-trichloro-1-hydroxyethyl)formamide |
| Authors of publication | Mariyatra, Mahimaidoss Baby; Stoeckli-Evans, Helen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 12 |
| Pages of publication | 1501 - 1504 |
| a | 13.7964 ± 0.0008 Å |
| b | 9.0798 ± 0.0007 Å |
| c | 12.2453 ± 0.0007 Å |
| α | 90° |
| β | 114.413 ± 0.004° |
| γ | 90° |
| Cell volume | 1396.8 ± 0.16 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0327 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241312.cif 2241312.hkl |
| 181914 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/13. |
2241312.cif 2241312.hkl |
| 170324 | 2015-11-15 | cif/ hkl/ Adding structures of 2241312 via cif-deposit CGI script. |
2241312.cif 2241312.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.