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Information card for entry 7240501
Preview
| Coordinates | 7240501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H6 Cl I N O0.5 |
|---|---|
| Calculated formula | C5 H6 Cl I N O0.5 |
| SMILES | Ic1c[nH+]ccc1.[Cl-].O |
| 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 | 8.0102 ± 0.0009 Å |
| b | 8.0918 ± 0.001 Å |
| c | 14.048 ± 0.0018 Å |
| α | 90.722 ± 0.01° |
| β | 99.454 ± 0.01° |
| γ | 119.57 ± 0.013° |
| Cell volume | 776.5 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.91 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295862 (current) | 2024-11-09 | cif/7: Fixing Z values and formulae |
7240501.cif |
| 252006 | 2020-05-13 | cif/ Adding structures of 7240500, 7240501, 7240502, 7240503, 7240504, 7240505, 7240506, 7240507, 7240508, 7240509, 7240510 via cif-deposit CGI script. |
7240501.cif |
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Users of the data should acknowledge the original authors of the
structural data.