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Information card for entry 1558721
Preview
| Coordinates | 1558721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H23 N O4 S |
|---|---|
| Calculated formula | C21 H23 N O4 S |
| SMILES | c1(ccccc1/C=C/C1C(c2c(cccc2)[N+]=1CCCS(=O)(=O)[O-])(C)C)O |
| 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 | 11.282 ± 0.006 Å |
| b | 15.881 ± 0.007 Å |
| c | 11.591 ± 0.006 Å |
| α | 90° |
| β | 111.756 ± 0.012° |
| γ | 90° |
| Cell volume | 1928.8 ± 1.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1508 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.1676 |
| Weighted residual factors for all reflections included in the refinement | 0.21 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 254716 (current) | 2020-08-01 | cif/ Adding structures of 1558721, 1558722, 1558723 via cif-deposit CGI script. |
1558721.cif |
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Users of the data should acknowledge the original authors of the
structural data.