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Information card for entry 7240502
Preview
| Coordinates | 7240502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H5 Br I N |
|---|---|
| Calculated formula | C5 H5 Br I N |
| SMILES | Ic1ccc[nH+]c1.[Br-] |
| Title of publication | Halogenide anions as halogen and hydrogen bond acceptors in iodopyridinium halogenides |
| Authors of publication | Fotović, Luka; Stilinovic, Vladimir |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 4.5838 ± 0.0002 Å |
| b | 14.8642 ± 0.0005 Å |
| c | 10.6931 ± 0.0003 Å |
| α | 90° |
| β | 91.693 ± 0.003° |
| γ | 90° |
| Cell volume | 728.25 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0442 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.0625 |
| Weighted residual factors for all reflections included in the refinement | 0.0651 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252006 (current) | 2020-05-13 | cif/ Adding structures of 7240500, 7240501, 7240502, 7240503, 7240504, 7240505, 7240506, 7240507, 7240508, 7240509, 7240510 via cif-deposit CGI script. |
7240502.cif |
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Users of the data should acknowledge the original authors of the
structural data.