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Information card for entry 4511823
Preview
| Coordinates | 4511823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H11 N3 O6 S2 |
|---|---|
| Calculated formula | C11 H11 N3 O6 S2 |
| SMILES | S(=O)(=O)(N=c1scc[nH]1)c1ccc([NH3+])cc1.O=C(O)C(=O)[O-] |
| Title of publication | Structural Determination of a Novel Polymorph of Sulfathiazole‒Oxalic Acid Complex in Powder Form by Solid-State NMR Spectroscopy on the Basis of Crystallographic Structure of Another Polymorph |
| Authors of publication | Koike, Ryuta; Higashi, Kenjirou; Liu, Nan; Limwikrant, Waree; Yamamoto, Keiji; Moribe, Kunikazu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4510 |
| a | 10.6915 ± 0.0006 Å |
| b | 10.5459 ± 0.0005 Å |
| c | 13.2126 ± 0.0006 Å |
| α | 90° |
| β | 112.41 ± 0.008° |
| γ | 90° |
| Cell volume | 1377.23 ± 0.14 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 significantly intense reflections | 0.0333 |
| Weighted residual factors for all reflections included in the refinement | 0.0901 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.255 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179665 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/18. |
4511823.cif |
| 122850 | 2014-09-06 | cif/ Updating files of 4511823 Original log message: Adding full bibliography for 4511823.cif. |
4511823.cif |
| 122367 | 2014-08-22 | cif/ Adding structures of 4511823 via cif-deposit CGI script. |
4511823.cif |
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Users of the data should acknowledge the original authors of the
structural data.