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Information card for entry 1502588
Preview
| Coordinates | 1502588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H67 F12 N3 O15 P2 |
|---|---|
| Calculated formula | C54 H67 F12 N3 O15 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C1OCc2cc3OCCOCCOCCOCCOc4cc(COC(=O)c5nc1ccc5)cc(OCCOCCOCCOCCOc(c3)c2)c4.O=C(C)C.[n+]1(C)ccc(cc1)/C=C/c1cc[n+](cc1)C |
| 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 | 10.17908 ± 0.00016 Å |
| b | 15.1636 ± 0.0002 Å |
| c | 38.4029 ± 0.0007 Å |
| α | 90° |
| β | 89.9136 ± 0.0015° |
| γ | 90° |
| Cell volume | 5927.54 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0951 |
| Residual factor for significantly intense reflections | 0.0822 |
| Weighted residual factors for significantly intense reflections | 0.2282 |
| Weighted residual factors for all reflections included in the refinement | 0.2424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198632 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1502588.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. |
1502588.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502588.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502588.cif |
| 35875 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502587, 1502588 via cif-deposit CGI script. |
1502588.cif |
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Users of the data should acknowledge the original authors of the
structural data.