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Information card for entry 2108998
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Coordinates | 2108998.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | oxalic |
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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 |
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The link is: https://www.crystallography.net/2108998.html
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