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Information card for entry 7216671
Preview
| Coordinates | 7216671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | TW-1-69 [2-(2-pyrazinyl)-imidazole]2, 4,4'-diiodo-F8-biphenyl |
|---|---|
| Formula | C26 H12 F8 I2 N8 |
| Calculated formula | C26 H12 F8 I2 N8 |
| SMILES | [nH]1c(ncc1)c1nccnc1.[nH]1c(ncc1)c1nccnc1.c1(I)c(F)c(F)c(c(F)c1F)c1c(c(c(I)c(c1F)F)F)F |
| Title of publication | The structural landscape of heteroaryl-2-imidazoles: competing halogen- and hydrogen-bond interactions |
| Authors of publication | Aakeröy, Christer B.; Wijethunga, Tharanga K.; Haj, Mohammad Abul; Desper, John; Moore, Curtis |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 31 |
| Pages of publication | 7218 |
| a | 7.6527 ± 0.0004 Å |
| b | 12.7331 ± 0.0007 Å |
| c | 15.4446 ± 0.0009 Å |
| α | 67.32 ± 0.001° |
| β | 88.558 ± 0.002° |
| γ | 81.616 ± 0.001° |
| Cell volume | 1372.95 ± 0.13 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0234 |
| Residual factor for significantly intense reflections | 0.021 |
| Weighted residual factors for significantly intense reflections | 0.0505 |
| Weighted residual factors for all reflections included in the refinement | 0.0516 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216671.cif |
| 180497 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/66. |
7216671.cif |
| 121593 | 2014-08-08 | cif/ Updating files of 7216657, 7216658, 7216659, 7216660, 7216661, 7216662, 7216663, 7216664, 7216665, 7216666, 7216667, 7216668, 7216669, 7216670, 7216671 Original log message: Adding full bibliography for 7216657--7216671.cif. |
7216671.cif |
| 117767 | 2014-06-17 | cif/ Adding structures of 7216657, 7216658, 7216659, 7216660, 7216661, 7216662, 7216663, 7216664, 7216665, 7216666, 7216667, 7216668, 7216669, 7216670, 7216671 via cif-deposit CGI script. |
7216671.cif |
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Users of the data should acknowledge the original authors of the
structural data.