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Information card for entry 7216369
Preview
| Coordinates | 7216369.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H16 Cd I4 N4 |
|---|---|
| Calculated formula | C20 H16 Cd I4 N4 |
| SMILES | I[Cd](I)(I)I.n1ccc([n+]2ccc(cc2)c2cc[n+](cc2)c2ccncc2)cc1 |
| Title of publication | Metal-binding studies of linear rigid-axle [2]pseudorotaxanes with in situ generated anionic metal halide complexes |
| Authors of publication | Fernando, Isurika R.; Mo, Yirong; Mezei, Gellert |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 31 |
| Pages of publication | 7320 |
| a | 10.2446 ± 0.0009 Å |
| b | 16.4684 ± 0.0014 Å |
| c | 14.9546 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2523 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1342 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0893 |
| Weighted residual factors for all reflections included in the refinement | 0.1345 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.555 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180494 (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 7/21/63. |
7216369.cif |
| 121594 | 2014-08-08 | cif/ Updating files of 7216357, 7216358, 7216359, 7216360, 7216361, 7216362, 7216363, 7216364, 7216365, 7216366, 7216367, 7216368, 7216369, 7216370 Original log message: Adding full bibliography for 7216357--7216370.cif. |
7216369.cif |
| 115572 | 2014-06-04 | cif/ Adding structures of 7216357, 7216358, 7216359, 7216360, 7216361, 7216362, 7216363, 7216364, 7216365, 7216366, 7216367, 7216368, 7216369, 7216370 via cif-deposit CGI script. |
7216369.cif |
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Users of the data should acknowledge the original authors of the
structural data.