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Information card for entry 4513273
Preview
Coordinates | 4513273.cif |
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Original paper (by DOI) | HTML |
Common name | Sulfamethizole-mono-oxalate salt |
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Chemical name | 4-Amino-N-methyl-3H-1,3,4-thiadiazol-2-ylidene-benzenesulfonamide-mono-oxalte |
Formula | C11 H12 N4 O6 S2 |
Calculated formula | C11 H12 N4 O6 S2 |
SMILES | S(=O)(=O)(N=c1sc(n[nH]1)C)c1ccc([NH3+])cc1.O=C(O)C(=O)[O-] |
Title of publication | Novel Synthons in Sulfamethizole Cocrystals: Structure‒Property Relations and Solubility |
Authors of publication | Suresh, Kuthuru; Minkov, Vasily S.; Namila, Kranthi Kumar; Derevyannikova, Elizaveta; Losev, Evgeniy; Nangia, Ashwini; Boldyreva, Elena V. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 7 |
Pages of publication | 3498 |
a | 8.0559 ± 0.0003 Å |
b | 20.6543 ± 0.0006 Å |
c | 8.5539 ± 0.0004 Å |
α | 90° |
β | 99.903 ± 0.003° |
γ | 90° |
Cell volume | 1402.07 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0406 |
Residual factor for significantly intense reflections | 0.0324 |
Weighted residual factors for significantly intense reflections | 0.0759 |
Weighted residual factors for all reflections included in the refinement | 0.0789 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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