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Information card for entry 7242123
Preview
| Coordinates | 7242123.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H4 I2 |
|---|---|
| Calculated formula | C10 H4 I2 |
| Title of publication | Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene. |
| Authors of publication | González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 5 |
| Pages of publication | 3531 - 3542 |
| a | 4.1533 ± 0.0003 Å |
| b | 17.1541 ± 0.0016 Å |
| c | 7.0511 ± 0.0005 Å |
| α | 90° |
| β | 95.332 ± 0.007° |
| γ | 90° |
| Cell volume | 500.19 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0693 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0756 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242123.cif |
| 262727 | 2021-03-05 | cif/ Updating files of 7242120, 7242121, 7242122, 7242123 Original log message: Adding full bibliography for 7242120--7242123.cif. |
7242123.cif |
| 261052 | 2021-01-19 | cif/ Adding structures of 7242120, 7242121, 7242122, 7242123 via cif-deposit CGI script. |
7242123.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.