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Information card for entry 1551417
Preview
| Coordinates | 1551417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C192 H150 F24 Fe6 N36 O12 P4 S6 |
|---|---|
| Calculated formula | C192 H150 F24 Fe6 N36 O12 P4 S6 |
| SMILES | [Fe]12345[n]6cc7c8ccc9[n]([Fe]%10([N](=C9)c9ccc(cc9)OC)([n]9cc(c%11c[n]%12[Fe]%13%14%15([n]%16cc(c%17ccc%18[n]([Fe]%19([n]%20cc(c%21c[n]%22[Fe]%23%24([n]%25cc(c%26ccc%27[n]([Fe]%28([n]%29cc(c%30c[n]1c(c6cc7)cc%30)ccc%29C=[N]%28c1ccc(cc1)OC)([N](=C%27)c1ccc(cc1)OC)(N=C=S)N=C=S)c%26)ccc%25c%22cc%21)([n]1cc(c6ccc([n]4c6)C=[N]5c4ccc(cc4)OC)ccc1C=[N]%23c1ccc(cc1)OC)[n]1cc(c4ccc([n]%14c4)C=[N]%15c4ccc(cc4)OC)ccc1C=[N]%24c1ccc(cc1)OC)ccc%20C=[N]%19c1ccc(cc1)OC)([N](=C%18)c1ccc(cc1)OC)(N=C=S)N=C=S)c%17)ccc%16c%12cc%11)[n]1cc(c4ccc([n]2c4)C=[N]3c2ccc(cc2)OC)ccc1C=[N]%13c1ccc(cc1)OC)ccc9C=[N]%10c1ccc(cc1)OC)(N=C=S)N=C=S)c8.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| 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 | 42.114 ± 0.003 Å |
| b | 54.516 ± 0.003 Å |
| c | 14.0878 ± 0.0009 Å |
| α | 90° |
| β | 107.763 ± 0.004° |
| γ | 90° |
| Cell volume | 30802 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.2051 |
| Residual factor for significantly intense reflections | 0.1411 |
| Weighted residual factors for significantly intense reflections | 0.3353 |
| Weighted residual factors for all reflections included in the refinement | 0.3902 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.231 |
| Diffraction radiation wavelength | 0.6889 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215955 (current) | 2019-06-14 | cif/ Adding structures of 1551417 via cif-deposit CGI script. |
1551417.cif |
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