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Information card for entry 7232125
Preview
| Coordinates | 7232125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cocrystal between 1,2-bis(iodoethynyl)benzene and trans-1,2-bis(4-pyridyl)ethyne |
|---|---|
| Formula | C22 H12 I2 N2 |
| Calculated formula | C22 H12 I2 N2 |
| Title of publication | Infinite and discrete halogen bonded assemblies based upon 1,2-bis(iodoethynyl)benzene |
| Authors of publication | Bosch, Eric; Kruse, Samantha J.; Groeneman, Ryan H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2019 |
| Journal volume | 21 |
| Journal issue | 6 |
| Pages of publication | 990 |
| a | 7.5641 ± 0.0012 Å |
| b | 8.3619 ± 0.0012 Å |
| c | 17.5 ± 0.003 Å |
| α | 94.126 ± 0.008° |
| β | 96.466 ± 0.008° |
| γ | 106.153 ± 0.007° |
| Cell volume | 1050.2 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0557 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0847 |
| Weighted residual factors for all reflections included in the refinement | 0.0958 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232125.cif |
| 223598 | 2019-11-07 | cif/ Updating files of 7232124, 7232125, 7232126 Original log message: Adding full bibliography for 7232124--7232126.cif. |
7232125.cif |
| 212932 | 2019-01-11 | cif/ Adding structures of 7232124, 7232125, 7232126 via cif-deposit CGI script. |
7232125.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.