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Information card for entry 7229657
Preview
| Coordinates | 7229657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H12 N2 O2 |
|---|---|
| Calculated formula | C16 H12 N2 O2 |
| SMILES | O=C1C(=CC(=O)c2ccccc12)NCc1ncccc1 |
| 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 | 5.7063 ± 0.0004 Å |
| b | 8.4245 ± 0.0006 Å |
| c | 25.6881 ± 0.0019 Å |
| α | 90° |
| β | 93.229 ± 0.002° |
| γ | 90° |
| Cell volume | 1232.94 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0445 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
7229657.cif |
| 203971 | 2017-12-05 | cif/ Adding structures of 7229657, 7229658, 7229659 via cif-deposit CGI script. |
7229657.cif |
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Users of the data should acknowledge the original authors of the
structural data.