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Information card for entry 2241995
Preview
| Coordinates | 2241995.cif |
|---|---|
| Structure factors | 2241995.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Hexane-1,6-diaminium hexane-1,6-diyl bis(hydrogen phosphonate) |
|---|---|
| Formula | C12 H32 N2 O6 P2 |
| Calculated formula | C12 H32 N2 O6 P2 |
| SMILES | C(C[NH3+])CCCC[NH3+].C(CCCCCP(=O)(O)[O-])P(=O)(O)[O-] |
| Title of publication | Hydrogen bonds and van der Waals forces as tools for the construction of a herringbone pattern in the crystal structure of hexane-1,6-diaminium hexane-1,6-diyl bis(hydrogen phosphonate) |
| Authors of publication | Reiss, Guido J.; van Megen, Martin; Frank, Walter |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 76 - 80 |
| a | 5.88242 ± 0.00016 Å |
| b | 20.2162 ± 0.0005 Å |
| c | 7.7574 ± 0.0002 Å |
| α | 90° |
| β | 98.09 ± 0.003° |
| γ | 90° |
| Cell volume | 913.33 ± 0.04 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.0983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| 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. |
2241995.cif 2241995.hkl |
| 189333 | 2016-12-23 | cif/ hkl/ Adding structures of 2241995 via cif-deposit CGI script. |
2241995.cif 2241995.hkl |
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Users of the data should acknowledge the original authors of the
structural data.