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Information card for entry 2108090
Preview
| Coordinates | 2108090.cif |
|---|---|
| Structure factors | 2108090.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C27 H23 F6 I2 N3 O7 S2 |
|---|---|
| Calculated formula | C27 H23 F6 I2 N3 O7 S2 |
| 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 | 22.4519 ± 0.0012 Å |
| b | 18.1915 ± 0.0009 Å |
| c | 8.0879 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3303.4 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 7 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0648 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.313 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2108090.cif 2108090.hkl |
| 199051 | 2017-07-25 | cif/ hkl/ Adding structures of 2108090, 2108091, 2108092, 2108093 via cif-deposit CGI script. |
2108090.cif 2108090.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.