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Information card for entry 2310124
Preview
| Coordinates | 2310124.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H6 O6 |
|---|---|
| Calculated formula | C2 H6 O6 |
| SMILES | OC(=O)C(=O)O.O.O |
| Title of publication | Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments |
| Authors of publication | Kamiński, Radosław; Domagała, Sławomir; Jarzembska, Katarzyna N.; Hoser, Anna A.; Sanjuan-Szklarz, W. Fabiola; Gutmann, Matthias J.; Makal, Anna; Malińska, Maura; Bak, Joanna M.; Woźniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section A |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 1 |
| Pages of publication | 72 - 91 |
| a | 6.0889 ± 0.0002 Å |
| b | 3.487 ± 0.0001 Å |
| c | 11.8299 ± 0.0003 Å |
| α | 90° |
| β | 103.93 ± 0.001° |
| γ | 90° |
| Cell volume | 243.786 ± 0.012 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 3 |
| 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 | 0.015 |
| Residual factor for significantly intense reflections | 0.015 |
| Weighted residual factors for significantly intense reflections | 0.019 |
| Weighted residual factors for all reflections included in the refinement | 0.019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2310124.cif |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2310124.cif |
| 104221 | 2014-03-10 | cif/ Adding structures of 2310124 via cif-deposit CGI script. |
2310124.cif |
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Users of the data should acknowledge the original authors of the
structural data.