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Information card for entry 1502587
Preview
| Coordinates | 1502587.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H64 F12 N4 O12 P2 |
|---|---|
| Calculated formula | C61 H64 F12 N4 O12 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOCCOc2c3OCCOCCOCCOc4c(OCC1)cc(COC(=O)c1nc(C(=O)OCc(cc3)c2)ccc1)cc4.[n+]1(ccc(cc1)/C=C/c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1.N#CC |
| Title of publication | [2]Pseudorotaxanes based on the recognition of cryptands to vinylogous viologens. |
| Authors of publication | Yan, Xuzhou; Wei, Peifa; Zhang, Mingming; Chi, Xiaodong; Liu, Jiyong; Huang, Feihe |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 24 |
| Pages of publication | 6370 - 6373 |
| a | 10.6512 ± 0.0004 Å |
| b | 16.4297 ± 0.0006 Å |
| c | 17.8203 ± 0.0007 Å |
| α | 76.573 ± 0.003° |
| β | 79.336 ± 0.003° |
| γ | 85.849 ± 0.003° |
| Cell volume | 2979.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0732 |
| Residual factor for significantly intense reflections | 0.0481 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.123 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1502587.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502587.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502587.cif |
| 35875 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502587, 1502588 via cif-deposit CGI script. |
1502587.cif |
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Users of the data should acknowledge the original authors of the
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