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Information card for entry 4513016
Preview
| Coordinates | 4513016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H22 N8 O8 S4 Se |
|---|---|
| Calculated formula | C18 H22 N8 O8 S4 Se |
| SMILES | [Se](=O)(=O)([O-])[O-].S1C(=NNC1=NS(=O)(=O)c1ccc([NH3+])cc1)C.S(=O)(=O)(N=C1SC(=NN1)C)c1ccc([NH3+])cc1 |
| Title of publication | “Conformational Simulation” of Sulfamethizole by Molecular Complexation and Insights from Charge Density Analysis: Role of Intramolecular S···O Chalcogen Bonding |
| Authors of publication | Thomas, Sajesh P.; Veccham, Srimukh Prasad K. P.; Farrugia, Louis J.; Guru Row, T. N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 5 |
| Pages of publication | 2110 |
| a | 5.8358 ± 0.0005 Å |
| b | 14.2437 ± 0.0014 Å |
| c | 16.2986 ± 0.0017 Å |
| α | 81.747 ± 0.008° |
| β | 81.388 ± 0.008° |
| γ | 79.17 ± 0.008° |
| Cell volume | 1306.3 ± 0.2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.089 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1365 |
| Weighted residual factors for all reflections included in the refinement | 0.1574 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0645 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4513016.cif |
| 138075 | 2015-06-05 | cif/ Updating files of 4512912, 4513012, 4513013, 4513014, 4513015, 4513016 Original log message: Adding full bibliography for 4512912--4513016.cif. |
4513016.cif |
| 136716 | 2015-05-18 | cif/ Adding structures of 4513012, 4513013, 4513014, 4513015, 4513016 via cif-deposit CGI script. |
4513016.cif |
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Users of the data should acknowledge the original authors of the
structural data.