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Information card for entry 4025532
Preview
Coordinates | 4025532.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | C6 O16 S6 (H2O)3.5 (H3O)2 |
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Formula | C6 H13 O21.5 S6 |
Calculated formula | C6 O21.5 S6 |
SMILES | S1(=O)(=O)OS(=O)(=O)c2c1c(S(=O)(=O)[O-])c1S(=O)(=O)OS(=O)(=O)c1c2S(=O)(=O)[O-].[OH3+].[OH3+].O.O.O.O |
Title of publication | Stability and Ring-Shift Tautomerization of Cyclic Anhydrides of Benzenehexasulfonic Acid |
Authors of publication | Evgeny M. Garanin; Yuriy V. Tolmachev; Robert R. Hoover; Sonya Adas; Scott D. Bunge; Mahinda Gangoda; Anatoly K. Khitrin; Stephan M. Woods; Andrey Malkovskiy; Nulifer Solak; Chrys Wesdemiotis |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 4860 - 4863 |
a | 9.637 ± 0.003 Å |
b | 42.948 ± 0.013 Å |
c | 9.514 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3938 ± 2 Å3 |
Cell temperature | 189 ± 2 K |
Ambient diffraction temperature | 189 ± 2 K |
Number of distinct elements | 4 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.108 |
Residual factor for significantly intense reflections | 0.0602 |
Weighted residual factors for significantly intense reflections | 0.1581 |
Weighted residual factors for all reflections included in the refinement | 0.1915 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025532.html
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Users of the data should acknowledge the original authors of the
structural data.