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Information card for entry 1558722
Preview
| Coordinates | 1558722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N O4 S |
|---|---|
| Calculated formula | C20 H21 N O4 S |
| SMILES | S(=O)(=O)([O-])CC[N+]1=C(/C=C/c2c(O)cccc2)C(c2c1cccc2)(C)C |
| Title of publication | Thermodynamics and kinetics of protonated merocyanine photoacids in water |
| Authors of publication | Berton, Cesare; Busiello, Daniel Maria; Zamuner, Stefano; Solari, Euro; Scopelliti, Rosario; Fadaei-Tirani, Farzaneh; Severin, Kay; Pezzato, Cristian |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 8.33916 ± 0.00006 Å |
| b | 19.51555 ± 0.00015 Å |
| c | 11.56961 ± 0.00009 Å |
| α | 90° |
| β | 102.22 ± 0.0008° |
| γ | 90° |
| Cell volume | 1840.22 ± 0.02 Å3 |
| Cell temperature | 140 ± 0.1 K |
| Ambient diffraction temperature | 140 ± 0.1 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 | 0.0303 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558722.cif |
| 254716 | 2020-08-01 | cif/ Adding structures of 1558721, 1558722, 1558723 via cif-deposit CGI script. |
1558722.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.