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Information card for entry 4507417
Preview
| Coordinates | 4507417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H20 N6 O2 S |
|---|---|
| Calculated formula | C17 H20 N6 O2 S |
| SMILES | c1(N=S([O-])(=O)c2ccc(cc2)N)ncccn1.c1cc(cc[nH+]1)N(C)C |
| Title of publication | Supramolecular Complexes of Sulfadiazine and Pyridines: Reconfigurable Exteriors and Chameleon-like Behavior of Tautomers at the Co-Crystal–Salt Boundary |
| Authors of publication | Elacqua, Elizabeth; Bučar, Dejan-Krešimir; Henry, Rodger F.; Zhang, Geoff G. Z.; MacGillivray, Leonard R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 1 |
| Pages of publication | 393 |
| a | 9.1978 ± 0.001 Å |
| b | 15.1948 ± 0.0016 Å |
| c | 13.3595 ± 0.0014 Å |
| α | 90° |
| β | 109.537 ± 0.005° |
| γ | 90° |
| Cell volume | 1759.6 ± 0.3 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507417.cif |
| 179610 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74. |
4507417.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4507417.cif |
| 73962 | 2013-02-21 | cif/ Adding structures of 4507417 via cif-deposit CGI script. |
4507417.cif |
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Users of the data should acknowledge the original authors of the
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