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Information card for entry 4105589
Preview
| Coordinates | 4105589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | cyclo[2](2,6-di(1H-imidazol-1-yl)pyridine)[2](1,4-dimethylenebenzene) di-2,6-naphthalenedicarboxylate_10 H2O (I) |
|---|---|
| Formula | C62 H66 N10 O18 |
| Calculated formula | C62 H66 N10 O18 |
| SMILES | C1n2c[n+](cc2)c2cccc(n2)n2c[n+](cc2)Cc2ccc(Cn3c[n+](cc3)c3cccc(n3)n3c[n+](cc3)Cc3ccc1cc3)cc2.[O-]C(=O)c1cc2c(cc(C(=O)[O-])cc2)cc1.O=C([O-])c1ccc2cc(C(=O)[O-])ccc2c1.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Environmentally Responsive Threading, Dethreading, and Fixation of Anion-Induced Pseudorotaxanes |
| Authors of publication | Han-Yuan Gong; Brett M. Rambo; Elizabeth Karnas; Vincent M. Lynch; Karin M. Keller; Jonathan L. Sessler |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 1526 - 1533 |
| a | 11.018 ± 0.002 Å |
| b | 12.439 ± 0.003 Å |
| c | 12.576 ± 0.003 Å |
| α | 118.73 ± 0.03° |
| β | 99.56 ± 0.03° |
| γ | 91.47 ± 0.03° |
| Cell volume | 1479.3 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0864 |
| Residual factor for significantly intense reflections | 0.0766 |
| Weighted residual factors for significantly intense reflections | 0.1924 |
| Weighted residual factors for all reflections included in the refinement | 0.2016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178801 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/55. |
4105589.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4105589.cif |
| 52348 | 2012-04-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4105589 via cif-deposit CGI script. |
4105589.cif |
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