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Information card for entry 2108037
Preview
| Coordinates | 2108037.cif |
|---|---|
| Structure factors | 2108037.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C31 H24 Br F2 P |
|---|---|
| Calculated formula | C31 H24 Br F2 P |
| SMILES | [Br-].[P+](C(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | 1,3,5-Tri(iodoethynyl)-2,4,6-trifluorobenzene: halogen-bonded frameworks and NMR spectroscopic analysis |
| Authors of publication | Szell, Patrick M. J.; Gabidullin, Bulat; Bryce, David L. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| a | 10.7103 ± 0.0004 Å |
| b | 18.0967 ± 0.0006 Å |
| c | 13.6486 ± 0.0005 Å |
| α | 90° |
| β | 96.2767 ± 0.0017° |
| γ | 90° |
| Cell volume | 2629.53 ± 0.16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.045 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108037.cif 2108037.hkl |
| 194251 | 2017-03-15 | cif/ hkl/ Adding structures of 2108030, 2108031, 2108032, 2108033, 2108034, 2108035, 2108036, 2108037 via cif-deposit CGI script. |
2108037.cif 2108037.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.