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Information card for entry 4513014
Preview
| Coordinates | 4513014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N5 O4 S2 |
|---|---|
| Calculated formula | C16 H17 N5 O4 S2 |
| SMILES | s1c(n[nH]c1=NS(=O)(=O)c1ccc(N)cc1)C.OC(=O)c1ccc(N)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 | 9.3453 ± 0.0004 Å |
| b | 10.8396 ± 0.0004 Å |
| c | 18.5068 ± 0.0008 Å |
| α | 90° |
| β | 101.883 ± 0.004° |
| γ | 90° |
| Cell volume | 1834.55 ± 0.13 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0559 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1335 |
| Weighted residual factors for all reflections included in the refinement | 0.1439 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513014.cif |
| 171425 | 2015-12-10 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries. |
4513014.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. |
4513014.cif |
| 136716 | 2015-05-18 | cif/ Adding structures of 4513012, 4513013, 4513014, 4513015, 4513016 via cif-deposit CGI script. |
4513014.cif |
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Users of the data should acknowledge the original authors of the
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