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Information card for entry 2242465
Preview
| Coordinates | 2242465.cif |
|---|---|
| Structure factors | 2242465.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Octane-1,8-diaminium 4,4'-(diazene-1,2-diyl)dibenzoate monohydrate |
|---|---|
| Formula | C22 H32 N4 O5 |
| Calculated formula | C22 H32 N4 O5 |
| SMILES | C(CCCCCCC[NH3+])[NH3+].C(=O)(c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)[O-])[O-].O |
| Title of publication | Crystal structure of octane-1,8-diaminium 4,4'-(diazene-1,2-diyl)dibenzoate monohydrate |
| Authors of publication | Elkin, Igor; Maris, Thierry; Christopherson, Jan-Constantin; Borchers, Tristan H.; Barrett, Christopher J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 724 - 727 |
| a | 8.3604 ± 0.0001 Å |
| b | 11.41 ± 0.0002 Å |
| c | 12.4661 ± 0.0002 Å |
| α | 83.001 ± 0.001° |
| β | 83.364 ± 0.001° |
| γ | 73.973 ± 0.001° |
| Cell volume | 1130.24 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0376 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2242465.cif 2242465.hkl |
| 207557 | 2018-04-30 | cif/ hkl/ Adding structures of 2242465 via cif-deposit CGI script. |
2242465.cif 2242465.hkl |
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Users of the data should acknowledge the original authors of the
structural data.