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Information card for entry 7055306
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Coordinates | 7055306.cif |
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Original paper (by DOI) | HTML |
Chemical name | Potassium 2-{[(Z)-(2-hydroxy-3-methoxyphenyl)methylidene]amino}ethanesulfonate |
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Formula | C10 H12 K N O5 S |
Calculated formula | C10 H12 K N O5 S |
SMILES | c1(c(cccc1/C=N/CCS(=O)(=O)[O-])OC)O.[K+] |
Title of publication | Structural, Spectroscopic and Theoretical Study of an o-vanillin Schiff base derivative involved in enol-imine and keto-amine tautomerism |
Authors of publication | Pis Diez, Reinaldo; Echeverría, Gustavo A.; Piro, Oscar E.; Jios, Jorge Luis; Parajón Costa, Beatriz Susana |
Journal of publication | New J. Chem. |
Year of publication | 2016 |
a | 37.539 ± 0.004 Å |
b | 5.9129 ± 0.0004 Å |
c | 26.321 ± 0.005 Å |
α | 90° |
β | 121.1 ± 0.02° |
γ | 90° |
Cell volume | 5002.6 ± 1.6 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0855 |
Residual factor for significantly intense reflections | 0.0499 |
Weighted residual factors for significantly intense reflections | 0.1004 |
Weighted residual factors for all reflections included in the refinement | 0.1191 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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