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Information card for entry 1551416
Preview
| Coordinates | 1551416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C196 H165 Cl12 Fe6 N35 O24 |
|---|---|
| Calculated formula | C196 H165 Cl12 Fe6 N35 O24 |
| SMILES | c1(ccc(cc1)C)[N]1=Cc2[n]3cc(cc2)c2c[n]4c(cc2)c2[n]5cc(cc2)c2c[n]6c(cc2)C=[N](c2ccc(cc2)C)[Fe]26([N](=Cc6[n]2cc(cc6)c2c[n]6c(cc2)c2ccc7c[n]2[Fe]2896[N](=Cc6[n]2cc(cc6)c2c[n]6[Fe]%1045([N](=Cc6cc2)c2ccc(cc2)C)[N](=Cc2[n]%10cc(cc2)c2c[n]4[Fe]56([N](=Cc%10[n]6cc(cc%10)c6c[n]8c(cc6)C=[N]9c6ccc(cc6)C)c6ccc(C)cc6)([n]6cc(c8c[n]9[Fe]13(Cl)(Cl)[N](=Cc9cc8)c1ccc(cc1)C)ccc6c1[n]5cc(cc1)c1c[n]3[Fe]5(Cl)([N](=Cc3cc1)c1ccc(C)cc1)([N](=Cc1[n]5cc7cc1)c1ccc(C)cc1)Cl)[N](=Cc4cc2)c1ccc(C)cc1)c1ccc(cc1)C)c1ccc(cc1)C)c1ccc(cc1)C)(Cl)Cl.O=Cl(=O)(=O)[O-].O=Cl(=O)(=O)[O-].[O-]Cl(=O)(=O)=O.C(#N)C.CC#N.C(#N)C.C(#N)C.C(#N)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Two-stage directed self-assembly of a cyclic [3]catenane |
| Authors of publication | Christopher S. Wood; Tanya K. Ronson; Ana M. Belenguer; Julian J. Holstein; Jonathan R. Nitschke |
| Journal of publication | Nature Chemistry |
| Year of publication | 2015 |
| Journal volume | 7 |
| Pages of publication | 354 - 358 |
| a | 33.0443 ± 0.0019 Å |
| b | 19.184 ± 0.0011 Å |
| c | 41.84 ± 0.002 Å |
| α | 90° |
| β | 111.339 ± 0.002° |
| γ | 90° |
| Cell volume | 24705 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1228 |
| Residual factor for significantly intense reflections | 0.0919 |
| Weighted residual factors for significantly intense reflections | 0.2458 |
| Weighted residual factors for all reflections included in the refinement | 0.2713 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287876 (current) | 2023-11-30 | cif/ Removed multiple data items with misspelt data names since the same information is already conveyed using proper data items. |
1551416.cif |
| 215954 | 2019-06-14 | cif/ Adding structures of 1551416 via cif-deposit CGI script. |
1551416.cif |
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Users of the data should acknowledge the original authors of the
structural data.