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Information card for entry 2108091
Preview
| Coordinates | 2108091.cif |
|---|---|
| Structure factors | 2108091.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H20 I2 N4 O S2 |
|---|---|
| Calculated formula | C25 H20 I2 N4 O S2 |
| SMILES | Ic1c[n+](ccc1C#Cc1cccc(c1)C#Cc1cc[n+](cc1I)C)C.[S-]C#N.OC.[S-]C#N |
| 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 | 9.1203 ± 0.0011 Å |
| b | 11.3562 ± 0.0014 Å |
| c | 13.9355 ± 0.0018 Å |
| α | 77.294 ± 0.004° |
| β | 71.958 ± 0.004° |
| γ | 77.39 ± 0.004° |
| Cell volume | 1321.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0736 |
| Residual factor for significantly intense reflections | 0.0583 |
| Weighted residual factors for significantly intense reflections | 0.1445 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
2108091.cif 2108091.hkl |
| 199051 | 2017-07-25 | cif/ hkl/ Adding structures of 2108090, 2108091, 2108092, 2108093 via cif-deposit CGI script. |
2108091.cif 2108091.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.