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Information card for entry 7240340
Preview
| Coordinates | 7240340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 N3 O4 S |
|---|---|
| Calculated formula | C19 H23 N3 O4 S |
| SMILES | S(=O)(=O)([O-])c1c(N)cccc1.[nH+]1ccc(CCCc2ccncc2)cc1.O |
| Title of publication | Achievement of enhanced solubility and improved optics in the molecular complexes based on sulfonate-pyridinium supramolecular synthon |
| Authors of publication | Bhat, Ishtiyaq Ahmad; Ganie, Arshid A.; Dar, Aijaz A. A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 14.3462 ± 0.0009 Å |
| b | 8.6625 ± 0.0004 Å |
| c | 15.5482 ± 0.0008 Å |
| α | 90° |
| β | 103.643 ± 0.005° |
| γ | 90° |
| Cell volume | 1877.72 ± 0.18 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1302 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240340.cif |
| 250961 | 2020-04-21 | cif/ Adding structures of 7240340, 7240341, 7240342 via cif-deposit CGI script. |
7240340.cif |
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Users of the data should acknowledge the original authors of the
structural data.