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Information card for entry 7216365
Preview
| Coordinates | 7216365.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H52 Br6 Hg2 N4 O8 |
|---|---|
| Calculated formula | C52 H52 Br6 Hg2 N4 O8 |
| SMILES | c1([n+]2ccc(cc2)c2cc[n+](c3ccncc3)cc2)ccncc1.O1c2cccc3c2cccc3OCCOCCOCCOc2cccc3c2cccc3OCCOCCOCC1.Br[Hg]1(Br)[Br][Hg](Br)(Br)[Br]1 |
| 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 | 9.8203 ± 0.0001 Å |
| b | 11.5983 ± 0.0002 Å |
| c | 12.8782 ± 0.0002 Å |
| α | 94.835 ± 0.001° |
| β | 106.333 ± 0.001° |
| γ | 103.139 ± 0.001° |
| Cell volume | 1353.42 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0275 |
| Residual factor for significantly intense reflections | 0.0226 |
| Weighted residual factors for significantly intense reflections | 0.0479 |
| Weighted residual factors for all reflections included in the refinement | 0.0495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
7216365.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. |
7216365.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. |
7216365.cif |
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Users of the data should acknowledge the original authors of the
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