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Information card for entry 2310119
Preview
Coordinates | 2310119.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C2 H6 O6 |
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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 | 6.0893 ± 0.0002 Å |
b | 3.4965 ± 0.0001 Å |
c | 11.8311 ± 0.0004 Å |
α | 90° |
β | 103.883 ± 0.002° |
γ | 90° |
Cell volume | 244.54 ± 0.014 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 | 0.0199 |
Residual factor for significantly intense reflections | 0.0199 |
Weighted residual factors for significantly intense reflections | 0.0217 |
Weighted residual factors for all reflections included in the refinement | 0.0217 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176809 (current) | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2310119.cif |
104216 | 2014-03-10 | cif/ Adding structures of 2310119 via cif-deposit CGI script. |
2310119.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.