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Information card for entry 2311696
Preview
| Coordinates | 2311696.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C38 H24 I2 N4 |
|---|---|
| Calculated formula | C38 H24 I2 N4 |
| Title of publication | A new tecton with parallel halogen-bond donors: a path to supramolecular rectangles. |
| Authors of publication | Wijethunga, Tharanga K.; Đaković, Marijana; Desper, John; Aakeröy, Christer B |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 2 |
| Pages of publication | 163 - 167 |
| a | 9.7245 ± 0.0004 Å |
| b | 10.1191 ± 0.0004 Å |
| c | 17.5288 ± 0.0007 Å |
| α | 87.839 ± 0.003° |
| β | 80.433 ± 0.004° |
| γ | 70.331 ± 0.004° |
| Cell volume | 1601.35 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 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 | 0.0629 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311696.cif |
| 246088 | 2019-12-26 | cif/ Adding structures of 2311696, 2311697, 2311698, 2311699, 2311700 via cif-deposit CGI script. |
2311696.cif |
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Users of the data should acknowledge the original authors of the
structural data.