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Information card for entry 7207516
Preview
| Coordinates | 7207516.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Acetaminophen hydrochloride hydrate |
|---|---|
| Formula | C8 H12 Cl N O3 |
| Calculated formula | C8 H12 Cl N O3 |
| SMILES | [Cl-].Oc1ccc([NH+]=C(O)C)cc1.O |
| Title of publication | Ionized form of acetaminophen with improved compaction properties |
| Authors of publication | Perumalla, Sathyanarayana Reddy; Shi, Limin; Sun, Changquan Calvin |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2389 |
| a | 6.2761 ± 0.0006 Å |
| b | 22.345 ± 0.002 Å |
| c | 6.8833 ± 0.0007 Å |
| α | 90° |
| β | 97.257 ± 0.001° |
| γ | 90° |
| Cell volume | 957.58 ± 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 | 0.0306 |
| Residual factor for significantly intense reflections | 0.0272 |
| Weighted residual factors for significantly intense reflections | 0.0734 |
| Weighted residual factors for all reflections included in the refinement | 0.076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7207516.cif |
| 180406 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75. |
7207516.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207516.cif |
| 52018 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207516, 7207517 via cif-deposit CGI script. |
7207516.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.