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Information card for entry 3500026
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| Coordinates | 3500026.cif |
|---|---|
| External links | PubChem |
| Formula | C4 H9 N O6 |
|---|---|
| Calculated formula | C4 H9 N O6 |
| SMILES | [O-]C(=O)[C@H](O)[C@@H](O)C(=O)O.[NH4+] |
| Title of publication | private communication |
| Authors of publication | Tobias Stürzer; Saulius Gražulis |
| Journal of publication | Personal communication to COD |
| Year of publication | 2015 |
| a | 7.6385 ± 0.0004 Å |
| b | 7.773 ± 0.0004 Å |
| c | 11.041 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 655.55 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0217 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0571 |
| Weighted residual factors for all reflections included in the refinement | 0.0575 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.3418 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301810 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure. |
3500026.cif |
| 152583 | 2015-07-28 | cif/ Adding structures of 3500026 via cif-deposit CGI script. |
3500026.cif |
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Users of the data should acknowledge the original authors of the
structural data.