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Information card for entry 2108036
Preview
| Coordinates | 2108036.cif |
|---|---|
| Structure factors | 2108036.hkl |
| Original IUCr paper | HTML |
| Formula | C45 H27 Br F5 I3 N P |
|---|---|
| Calculated formula | C45 H27 Br F5 I3 N P |
| 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 | 10.7807 ± 0.0005 Å |
| b | 28.8937 ± 0.0012 Å |
| c | 14.89 ± 0.0006 Å |
| α | 90° |
| β | 93.368 ± 0.002° |
| γ | 90° |
| Cell volume | 4630.1 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.053 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.1019 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.186 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194251 (current) | 2017-03-15 | cif/ hkl/ Adding structures of 2108030, 2108031, 2108032, 2108033, 2108034, 2108035, 2108036, 2108037 via cif-deposit CGI script. |
2108036.cif 2108036.hkl |
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Users of the data should acknowledge the original authors of the
structural data.