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Information card for entry 1552785
Preview
| Coordinates | 1552785.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis-ammonium 2,2'-dinitramino-5,5'-bis(1-oxa-3,4-diazolate) dihydrate |
|---|---|
| Formula | C4 H12 N10 O8 |
| Calculated formula | C4 H12 N10 O8 |
| SMILES | [NH4+].o1c(c2nnc([N-]N(=O)=O)o2)nnc1[N-]N(=O)=O.O.[NH4+].O |
| Title of publication | QTAIM Assessment of the Intra- and Intermolecular Bonding in a Bis(nitramido-oxadiazolate) Energetic Ionic Salt at 20 K. |
| Authors of publication | Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Hermann, Tobias S.; Pinkerton, A. Alan |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2018 |
| Journal volume | 122 |
| Journal issue | 50 |
| Pages of publication | 9676 - 9687 |
| a | 6.7338 ± 0.0001 Å |
| b | 6.9787 ± 0.0002 Å |
| c | 13.2786 ± 0.0002 Å |
| α | 90° |
| β | 94.6091 ± 0.0013° |
| γ | 90° |
| Cell volume | 621.99 ± 0.02 Å3 |
| Cell temperature | 20 ± 0.1 K |
| Ambient diffraction temperature | 20 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0094 |
| Residual factor for significantly intense reflections | 0.0094 |
| Weighted residual factors for all reflections included in the refinement | 0.0067 |
| RFsqd | 0.0109 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3807 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227417 (current) | 2019-11-11 | cif/ Adding structures of 1552785 via cif-deposit CGI script. |
1552785.cif |
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Users of the data should acknowledge the original authors of the
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