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Information card for entry 1548377
Preview
| Coordinates | 1548377.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H8 N10 O4 |
|---|---|
| Calculated formula | C2 H8 N10 O4 |
| SMILES | [O-]n1nnnc1c1n([O-])nnn1.O[NH3+].O[NH3+] |
| Title of publication | Experimental Charge-Density Study of the Intra- and Intermolecular Bonding in TKX-50. |
| Authors of publication | Tidey, Jeremiah P.; Zhurov, Vladimir V.; Gianopoulos, Christopher G.; Zhurova, Elizabeth A.; Pinkerton, A. Alan |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2017 |
| Journal volume | 121 |
| Journal issue | 46 |
| Pages of publication | 8962 - 8972 |
| a | 5.4904 ± 0.0001 Å |
| b | 11.4912 ± 0.0003 Å |
| c | 6.4556 ± 0.0001 Å |
| α | 90° |
| β | 95.571 ± 0.002° |
| γ | 90° |
| Cell volume | 405.368 ± 0.014 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.007 |
| Residual factor for significantly intense reflections | 0.007 |
| Weighted residual factors for all reflections included in the refinement | 0.005 |
| RFsqd | 0.008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.333 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548377.cif |
| 203944 | 2017-12-05 | cif/ Adding structures of 1548377 via cif-deposit CGI script. |
1548377.cif |
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Users of the data should acknowledge the original authors of the
structural data.