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Information card for entry 2020791
Preview
Coordinates | 2020791.cif |
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Structure factors | 2020791.hkl |
Original IUCr paper | HTML |
External links | PubChem |
Common name | 2,2'-(Disulfanediylbis{5-[(1<i>E</i>)-(2-hydroxybenzylidene)amino]-1,3-thiazole-4,2-diyl})diphenol |
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Chemical name | 2-[5-[(<i>E</i>)-(2-Hydroxybenzylidene)amino]-4-(2-{5-[(<i>E</i>)-(2-hydroxybenzylidene)amino]-2-(2-hydroxyphenyl)-1,3-thiazol-4-yl}disulfanyl)-1,3-thiazol-2-yl]phenol |
Formula | C32 H22 N4 O4 S4 |
Calculated formula | C32 H22 N4 O4 S4 |
SMILES | s1c(nc(SSc2nc(sc2/N=C/c2c(O)cccc2)c2ccccc2O)c1/N=C/c1c(O)cccc1)c1ccccc1O |
Title of publication | 2,2'-[(Disulfanediyl)bis{5-[(1<i>E</i>)-(2-hydroxybenzylidene)amino]-1,3-thiazole-4,2-diyl}]diphenol: synthesis, crystal structure and calculation of molecular hyperpolarizability |
Authors of publication | Zarei, Seyed Amir; Piltan, Mohammad; Mashhun, Asmar; Rudbari, Hadi Amiri; Bruno, Giuseppe |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 8 |
a | 13.1813 ± 0.0007 Å |
b | 7.2661 ± 0.0004 Å |
c | 15.6283 ± 0.0008 Å |
α | 90° |
β | 96.933 ± 0.003° |
γ | 90° |
Cell volume | 1485.88 ± 0.14 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/c 1 |
Hall space group symbol | -P 2yc |
Residual factor for all reflections | 0.0641 |
Residual factor for significantly intense reflections | 0.0413 |
Weighted residual factors for significantly intense reflections | 0.1116 |
Weighted residual factors for all reflections included in the refinement | 0.1296 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020791.cif 2020791.hkl |
199082 | 2017-07-25 | cif/ hkl/ Adding structures of 2020791 via cif-deposit CGI script. |
2020791.cif 2020791.hkl |
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Users of the data should acknowledge the original authors of the
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