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Information card for entry 7223631
Preview
| Coordinates | 7223631.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H25 N3 O2 S |
|---|---|
| Calculated formula | C26 H25 N3 O2 S |
| SMILES | S=C(Nc1c2ccccc2ccc1)NCc1n(c(cc(=O)c1OCc1ccccc1)C)C |
| Title of publication | Synthesis and structural characterization, by spectroscopic and computational methods, of two fluorescent 3-hydroxy-4-pyridinone chelators bearing sulphorhodamine B and naphthalene |
| Authors of publication | Rangel, Maria; Moniz, Tania; Coimbra, João T. S.; Bras, Natercia Fernandes; Cunha-Silva, Luis; Ramos, Maria Joao; Fernandes, Pedro Alexandrino; de Castro, Baltazar |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 13.8764 ± 0.0005 Å |
| b | 9.0072 ± 0.0004 Å |
| c | 18.6937 ± 0.0008 Å |
| α | 90° |
| β | 106.834 ± 0.002° |
| γ | 90° |
| Cell volume | 2236.36 ± 0.16 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0959 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7223631.cif |
| 171756 | 2015-12-29 | cif/ Adding structures of 7223629, 7223630, 7223631, 7223632 via cif-deposit CGI script. |
7223631.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.