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Information card for entry 1513163
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1513163.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C7 H6 O8 S |
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Calculated formula | C7 H6 O8 S |
SMILES | S(=O)(=O)(O)c1cc(C(=O)O)c(O)cc1.O.O |
Title of publication | NPhysical optical properties and crystal structures of organic 5-sulfosalicylatestheoretical and experimental study |
Authors of publication | Ivanova, Bojidarka; Spiteller, Michael |
Journal of publication | Journal of Molecular Structure |
Year of publication | 2011 |
Journal volume | 1003 |
Pages of publication | 1 - 9 |
a | 6.925 ± 0.002 Å |
b | 6.967 ± 0.002 Å |
c | 11.48 ± 0.003 Å |
α | 83.184 ± 0.008° |
β | 74.285 ± 0.008° |
γ | 70.771 ± 0.008° |
Cell volume | 503.2 ± 0.2 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0933 |
Residual factor for significantly intense reflections | 0.0842 |
Weighted residual factors for significantly intense reflections | 0.2203 |
Weighted residual factors for all reflections included in the refinement | 0.2337 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
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/1513163.html
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Users of the data should acknowledge the original authors of the
structural data.