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Information card for entry 2311767
Preview
| Coordinates | 2311767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Hexamethylenetetramine bis(benzoic acid) |
|---|---|
| Formula | C20 H24 N4 O4 |
| Calculated formula | C20 H24 N4 O4 |
| SMILES | OC(=O)c1ccccc1.OC(=O)c1ccccc1.N12CN3CN(C1)CN(C2)C3 |
| Title of publication | Temperature-induced order-disorder structural phase transitions of two-dimensional isostructural hexamethylenetetramine co-crystals. |
| Authors of publication | Chia, Tze Shyang; Quah, Ching Kheng |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 5 |
| Pages of publication | 879 - 890 |
| a | 6.1398 ± 0.0008 Å |
| b | 26.721 ± 0.004 Å |
| c | 12.0772 ± 0.0017 Å |
| α | 90° |
| β | 99.554 ± 0.002° |
| γ | 90° |
| Cell volume | 1953.9 ± 0.5 Å3 |
| Cell temperature | 240 ± 0.1 K |
| Ambient diffraction temperature | 240 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.1096 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1428 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311767.cif |
| 246103 | 2019-12-26 | cif/ Adding structures of 2311764, 2311765, 2311766, 2311767, 2311768, 2311769, 2311770, 2311771, 2311772, 2311773, 2311774, 2311775 via cif-deposit CGI script. |
2311767.cif |
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Users of the data should acknowledge the original authors of the
structural data.