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Information card for entry 7122372
Preview
| Coordinates | 7122372.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 F3 N O4 S |
|---|---|
| Calculated formula | C27 H18 F3 N O4 S |
| Title of publication | A new class of N-doped ionic PAHs via intramolecular [4+2]-cycloaddition between arylpyridines and alkynes. |
| Authors of publication | Mule, Ravindra D.; Shaikh, Aslam C.; Gade, Amol B.; Patil, Nitin T. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 84 |
| Pages of publication | 11909 - 11912 |
| a | 8.9248 ± 0.0005 Å |
| b | 11.0144 ± 0.0006 Å |
| c | 12.8073 ± 0.0007 Å |
| α | 107.95 ± 0.005° |
| β | 91.426 ± 0.004° |
| γ | 100.556 ± 0.004° |
| Cell volume | 1172.96 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1411 |
| Residual factor for significantly intense reflections | 0.0988 |
| Weighted residual factors for significantly intense reflections | 0.2859 |
| Weighted residual factors for all reflections included in the refinement | 0.3199 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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 |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7122372.cif |
| 228479 | 2019-11-17 | cif/ Updating files of 7122372, 7122373 Original log message: Adding full bibliography for 7122372--7122373.cif. |
7122372.cif |
| 211161 | 2018-09-26 | cif/ Adding structures of 7122372, 7122373 via cif-deposit CGI script. |
7122372.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.