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Information card for entry 2108053
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| Coordinates | 2108053.cif |
|---|---|
| Structure factors | 2108053.hkl |
| Original IUCr paper | HTML |
| Formula | C14 H13 F4 I O2 S2 |
|---|---|
| Calculated formula | C14 H13 F4 I O2 S2 |
| Title of publication | Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles |
| Authors of publication | Sanjeeva, Kavitha Buntara; Tirotta, Ilaria; Kumar, Vijith; Bombelli, Francesca Baldelli; Terraneo, Giancarlo; Metrangolo, Pierangelo |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 240 - 246 |
| a | 5.1915 ± 0.0007 Å |
| b | 11.1729 ± 0.0014 Å |
| c | 15.037 ± 0.002 Å |
| α | 105.837 ± 0.006° |
| β | 90.773 ± 0.006° |
| γ | 100.81 ± 0.005° |
| Cell volume | 822.28 ± 0.19 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0772 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199046 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108053, 2108054 via cif-deposit CGI script. |
2108053.cif 2108053.hkl |
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Users of the data should acknowledge the original authors of the
structural data.