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Information card for entry 2242423
Preview
| Coordinates | 2242423.cif |
|---|---|
| Structure factors | 2242423.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Dimethylammonium 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate) |
|---|---|
| Formula | C10 H16 N14 O4 |
| Calculated formula | C10 H16 N14 O4 |
| SMILES | o1nc(nc1c1n([O-])nnn1)c1noc(n1)c1n([O-])nnn1.[NH2+](C)C.[NH2+](C)C |
| Title of publication | Effect of counter-ion on packing and crystal density of 5,5'-(3,3'-bi[1,2,4-oxadiazole]-5,5'-diyl)bis(1<i>H</i>-tetrazol-1-olate) with five different cations |
| Authors of publication | Giles, Ian D.; DeHope, Alan J.; Zuckerman, Nathaniel B.; Parrish, Damon A.; Pagoria, Philip F. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 505 - 513 |
| a | 6.0946 ± 0.0006 Å |
| b | 8.5197 ± 0.0008 Å |
| c | 9.2814 ± 0.0009 Å |
| α | 68.259 ± 0.003° |
| β | 75.957 ± 0.003° |
| γ | 74.816 ± 0.003° |
| Cell volume | 426.28 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0319 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0848 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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. |
2242423.cif 2242423.hkl |
| 206892 | 2018-03-10 | cif/ hkl/ Adding structures of 2242421, 2242422, 2242423, 2242424, 2242425 via cif-deposit CGI script. |
2242423.cif 2242423.hkl |
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Users of the data should acknowledge the original authors of the
structural data.