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Information card for entry 1516831
Preview
| Coordinates | 1516831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H32 B2 Cl2 F8 Fe N6 |
|---|---|
| Calculated formula | C44 H32 B2 Cl2 F8 Fe N6 |
| SMILES | [Fe]1234([n]5ccccc5c5[n]1c(cc(c5)c1ccc(cc1)CCl)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(c1)c1ccc(cc1)CCl)c1[n]4cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-] |
| Title of publication | Active-template synthesis of “click” [2]rotaxane ligands: self-assembly of mechanically interlocked metallo-supramolecular dimers, macrocycles and oligomers |
| Authors of publication | Noor, Asif; Moratti, Stephen C.; Crowley, James D. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 11 |
| Pages of publication | 4283 |
| a | 17.892 ± 0.005 Å |
| b | 14.886 ± 0.005 Å |
| c | 15.952 ± 0.005 Å |
| α | 90° |
| β | 110.371 ± 0.005° |
| γ | 90° |
| Cell volume | 3983 ± 2 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0569 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1298 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516831.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516831.cif |
| 124655 | 2014-10-06 | cif/ Updating files of 1516829, 1516830, 1516831 Original log message: Adding full bibliography for 1516829--1516831.cif. |
1516831.cif |
| 119003 | 2014-07-05 | cif/ Adding structures of 1516829, 1516830, 1516831 via cif-deposit CGI script. |
1516831.cif |
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Users of the data should acknowledge the original authors of the
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