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Information card for entry 2108093
Preview
| Coordinates | 2108093.cif |
|---|---|
| Structure factors | 2108093.hkl |
| Original paper (by DOI) | HTML |
| Formula | C22 H16 I8 N2 |
|---|---|
| Calculated formula | C22 H16 I8 N2 |
| SMILES | Ic1c[n+](ccc1C#Cc1cccc(c1)C#Cc1cc[n+](cc1I)C)C.I[I-]I.I[I-]I |
| Title of publication | Experimental investigation of halogen-bond hard‒soft acid‒base complementarity |
| Authors of publication | Riel, Asia Marie S.; Jessop, Morly J.; Decato, Daniel A.; Massena, Casey J.; Nascimento, Vinicius R.; Berryman, Orion B. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 203 - 209 |
| a | 7.3983 ± 0.0004 Å |
| b | 10.437 ± 0.0005 Å |
| c | 41.8567 ± 0.0018 Å |
| α | 90° |
| β | 93.424 ± 0.002° |
| γ | 90° |
| Cell volume | 3226.2 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199051 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108090, 2108091, 2108092, 2108093 via cif-deposit CGI script. |
2108093.cif 2108093.hkl |
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Users of the data should acknowledge the original authors of the
structural data.