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Information card for entry 1503416
Preview
| Coordinates | 1503416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Dibenzo-24-crown-8-Based Cryptand/Paraquat [2]Catenane |
|---|---|
| Formula | C77 H81 F24 N9 O12 P4 |
| Calculated formula | C77 H81 F24 N9 O12 P4 |
| SMILES | c12cc[n+](cc2)Cc2ccc(cc2)C[n+]2ccc(cc2)c2cc[n+](Cc3ccc(C[n+]4ccc1cc4)cc3)cc2.C1(=O)c2cccc(C(=O)OCc3cc4c(cc3)OCCOCCOCCOc3c(cc(cc3)CO1)OCCOCCOCCO4)n2.CC#N.CC#N.CC#N.CC#N.[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 | Selectivity algorithm for the formation of two cryptand/paraquat catenanes. |
| Authors of publication | Liu, Ming; Li, Shijun; Hu, Menglong; Wang, Feng; Huang, Feihe |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 4 |
| Pages of publication | 760 - 763 |
| a | 13.474 ± 0.003 Å |
| b | 13.507 ± 0.003 Å |
| c | 14.013 ± 0.003 Å |
| α | 103.97 ± 0.03° |
| β | 99.34 ± 0.03° |
| γ | 118.61 ± 0.03° |
| Cell volume | 2053.8 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.109 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1095 |
| Weighted residual factors for all reflections included in the refinement | 0.1228 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1503416.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503416.cif |
| 37288 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503416, 1503417 via cif-deposit CGI script. |
1503416.cif |
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Users of the data should acknowledge the original authors of the
structural data.