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Information card for entry 7227922
Preview
Coordinates | 7227922.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C4 H6 O5 |
---|---|
Calculated formula | C4 H6 O5 |
SMILES | O=C(O)[C@H](O)CC(=O)O.OC(=O)[C@@H](O)CC(=O)O.O=C(O)[C@@H](O)CC(=O)O.OC(=O)[C@@H](O)CC(=O)O |
Title of publication | Non-equimolar discrete compounds in binary chiral systems of organic substances |
Authors of publication | Kotelnikova, Elena N.; Isakov, Anton I.; Lorenz, Heike |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
Journal volume | 19 |
Journal issue | 14 |
Pages of publication | 1851 |
a | 4.8168 ± 0.0006 Å |
b | 10.4707 ± 0.001 Å |
c | 11.0951 ± 0.0009 Å |
α | 107.086 ± 0.008° |
β | 95.382 ± 0.009° |
γ | 93.503 ± 0.009° |
Cell volume | 530.21 ± 0.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0557 |
Residual factor for significantly intense reflections | 0.0519 |
Weighted residual factors for significantly intense reflections | 0.1375 |
Weighted residual factors for all reflections included in the refinement | 0.1425 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
203412 (current) | 2017-11-21 | cif/7 Fixing Z values and formulae accordingly. |
7227922.cif |
195033 | 2017-04-05 | cif/ Updating files of 7227922, 7227923 Original log message: Adding full bibliography for 7227922--7227923.cif. |
7227922.cif |
194465 | 2017-03-24 | cif/ Adding structures of 7227922, 7227923 via cif-deposit CGI script. |
7227922.cif |
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Users of the data should acknowledge the original authors of the
structural data.