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Information card for entry 7216657
Preview
| Coordinates | 7216657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | TW-1-107 [2-(4-pyridyl)-imidazole]2, 1,4-diiodotetrafluorobenzene |
|---|---|
| Formula | C22 H14 F4 I2 N6 |
| Calculated formula | C22 H14 F4 I2 N6 |
| 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 | 12.972 ± 0.0011 Å |
| b | 5.0426 ± 0.0004 Å |
| c | 17.0878 ± 0.0015 Å |
| α | 90° |
| β | 92.47 ± 0.004° |
| γ | 90° |
| Cell volume | 1116.72 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0329 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0589 |
| Weighted residual factors for all reflections included in the refinement | 0.0622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180497 (current) | 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. |
7216657.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. |
7216657.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. |
7216657.cif |
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Users of the data should acknowledge the original authors of the
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