Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548348
Preview
| Coordinates | 1548348.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | paracetamol |
|---|---|
| Chemical name | N-(4-hydroxyfenyl)ethanamid |
| Formula | C8 H9 N O2 |
| Calculated formula | C8 H9 N O2 |
| SMILES | Oc1ccc(NC(=O)C)cc1 |
| Title of publication | Hydrogen positions in single nanocrystals revealed by electron diffraction |
| Authors of publication | Palatinus, Lukáš; Brázda, Petr; Boullay, Philippe; Perez, Olivier; Klementová, Mariana; Petit, Sebastien; Eigner, Václav; Zaarour, Moussa; Mintova, Svetlana |
| Journal of publication | Science |
| Year of publication | 2017 |
| Journal volume | 355 |
| Journal issue | 6321 |
| Pages of publication | 166 - 169 |
| a | 7.232 Å |
| b | 11.76 Å |
| c | 17.16 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1459.43 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.1845 |
| Residual factor for significantly intense reflections | 0.0906 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0976 |
| Goodness-of-fit parameter for significantly intense reflections | 3.73 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.63 |
| Diffraction radiation probe | electron |
| Diffraction radiation wavelength | 0.0335 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548348.cif |
| 203860 | 2017-12-01 | cif/ Adding structures of 1548348 via cif-deposit CGI script. |
1548348.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.