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Information card for entry 2108054
Preview
| Coordinates | 2108054.cif |
|---|---|
| Structure factors | 2108054.hkl |
| Original paper (by DOI) | HTML |
| Formula | C40 H36 F8 I2 N2 O4 S4 |
|---|---|
| Calculated formula | C40 H36 F8 I2 N2 O4 S4 |
| SMILES | Ic1c(F)c(F)c(OC(=O)CCCC[C@@H]2SSCC2)c(F)c1F.Ic1c(F)c(F)c(OC(=O)CCCC[C@H]2SSCC2)c(F)c1F.n1ccc(cc1)/C=C/c1ccncc1 |
| 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 | 7.7856 ± 0.001 Å |
| b | 10.1191 ± 0.0012 Å |
| c | 14.647 ± 0.002 Å |
| α | 91.391 ± 0.01° |
| β | 101.045 ± 0.009° |
| γ | 110.18 ± 0.008° |
| Cell volume | 1057.9 ± 0.2 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.0733 |
| Weighted residual factors for all reflections included in the refinement | 0.0792 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199046 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108053, 2108054 via cif-deposit CGI script. |
2108054.cif 2108054.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.