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Information card for entry 2108998
Preview
| Coordinates | 2108998.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | oxalic |
|---|---|
| Formula | C2 H6 O6 |
| Calculated formula | C2 H6 O6 |
| SMILES | OC(=O)C(=O)O.O.O |
| Title of publication | X-ray constrained wavefunctions based on Hirshfeld atoms. II. Reproducibility of electron densities in crystals of α-oxalic acid dihydrate |
| Authors of publication | Davidson, Max L.; Grabowsky, Simon; Jayatilaka, Dylan |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 3 Part 1 |
| Pages of publication | 397 - 415 |
| a | 6.0931 ± 0.0004 Å |
| b | 3.4921 ± 0.0002 Å |
| c | 11.8409 ± 0.0007 Å |
| α | 90 ± 0° |
| β | 103.842 ± 0.002° |
| γ | 90 ± 0° |
| Cell volume | 244.63 ± 0.03 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.018 |
| Residual factor for significantly intense reflections | 0.018 |
| Weighted residual factors for all reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0226 |
| Weighted residual factors for all reflections included in the refinement | 0.0226 |
| RFsqd | 0.0306 |
| Goodness-of-fit parameter for all reflections | 1.3431 |
| Goodness-of-fit parameter for significantly intense reflections | 1.3431 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.3431 |
| Diffraction radiation wavelength | 0.317295 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275936 (current) | 2022-06-09 | cif/ hkl/ Adding structures of 2108998 via cif-deposit CGI script. |
2108998.cif |
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Users of the data should acknowledge the original authors of the
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