Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243685
Preview
| Coordinates | 2243685.cif |
|---|---|
| Structure factors | 2243685.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Hexamethylenetetramine carboacetaminophenborane–acetaminophen (1/1) |
|---|---|
| Chemical name | Hexamethylenetetramine 4-acetamidophenyl 2-boranylacetate–4-acetamidophenol (1/1) |
| Formula | C23 H31 B N6 O5 |
| Calculated formula | C23 H31 B N6 O5 |
| SMILES | CC(=O)Nc1ccc(cc1)OC(=O)[BH2][N]12CN3CN(C1)CN(C2)C3.CC(=O)Nc1ccc(O)cc1 |
| Title of publication | Synthesis and structure of a 1:1 co-crystal of hexamethylenetetramine carboxyborane and acetaminophen |
| Authors of publication | Ayudhya, Theppawut; Raymond, Casey; Dingra, Nin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 12 |
| Pages of publication | 1854 - 1858 |
| a | 20.76 ± 0.004 Å |
| b | 9.5527 ± 0.0019 Å |
| c | 12.045 ± 0.002 Å |
| α | 90° |
| β | 91.929 ± 0.004° |
| γ | 90° |
| Cell volume | 2387.3 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0864 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0656 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| 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. |
2243685.cif 2243685.hkl |
| 259245 | 2020-11-25 | cif/ hkl/ Adding structures of 2243685 via cif-deposit CGI script. |
2243685.cif 2243685.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.