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Information card for entry 7229658
Preview
| Coordinates | 7229658.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H13 N O2 S |
|---|---|
| Calculated formula | C16 H13 N O2 S |
| SMILES | s1cccc1CCNC1=CC(=O)c2ccccc2C1=O |
| Title of publication | Naphthoquinone based chemosensors for transition metal ions: experiment and theory |
| Authors of publication | Gosavi-Mirkute, Prajkta; Patil, Amit; Lande, Dipali N.; Chakravarty, Debamitra; Gejji, Shridhar P.; Satpute, Surekha; Salunke-Gawali, Sunita |
| Journal of publication | RSC Advances |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 87 |
| Pages of publication | 55163 |
| a | 5.4069 ± 0.0005 Å |
| b | 8.0971 ± 0.0007 Å |
| c | 29.735 ± 0.003 Å |
| α | 92.338 ± 0.004° |
| β | 91.024 ± 0.004° |
| γ | 98.992 ± 0.004° |
| Cell volume | 1284.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1233 |
| Residual factor for significantly intense reflections | 0.0926 |
| Weighted residual factors for significantly intense reflections | 0.2044 |
| Weighted residual factors for all reflections included in the refinement | 0.2187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| 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. |
7229658.cif |
| 203971 | 2017-12-05 | cif/ Adding structures of 7229657, 7229658, 7229659 via cif-deposit CGI script. |
7229658.cif |
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Users of the data should acknowledge the original authors of the
structural data.