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Information card for entry 4119157
Preview
| Coordinates | 4119157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H80 B2 F8 N4 O16 |
|---|---|
| Calculated formula | C70 H80 B2 F8 N4 O16 |
| SMILES | [B](F)(F)(F)[F-].Cc1cc(C)cc(C(=O)OCc2ccc(cc2)c2cc[n+](CC[n+]3ccc(c4ccc(COC(=O)c5cc(cc(C)c5)C)cc4)cc3)cc2)c1.N(=O)(=O)C.O1c2c(OCCOCCOCCOc3c(OCCOCCOCC1)cccc3)cccc2.[B](F)(F)(F)[F-].N(=O)(=O)C |
| Title of publication | Mesomorphic [2]Rotaxanes: Sheltering Ionic Cores with Interlocking Components |
| Authors of publication | Natalie D. Suhan; Stephen J. Loeb; S. Holger Eichhorn |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 400 - 408 |
| a | 9.9847 ± 0.0015 Å |
| b | 12.0015 ± 0.0018 Å |
| c | 15.433 ± 0.002 Å |
| α | 69.605 ± 0.002° |
| β | 86.8 ± 0.002° |
| γ | 81.055 ± 0.002° |
| Cell volume | 1712.3 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0878 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.159 |
| Weighted residual factors for all reflections included in the refinement | 0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119157.cif |
| 178962 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91. |
4119157.cif |
| 103227 | 2014-02-27 | cif/ Adding structures of 4119157 via cif-deposit CGI script. |
4119157.cif |
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Users of the data should acknowledge the original authors of the
structural data.