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Information card for entry 1518364
Preview
| Coordinates | 1518364.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | ksk1615 |
|---|---|
| Formula | C81 H94 Cl6 F N5 O6 |
| Calculated formula | C79.5 H91 Cl3 F N5 O6 |
| SMILES | ClCCl.ClCCl.[F-].O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c7[nH]c3cc7)(C)C)cc6)(C)c3ccc(OCCOc6c7Cc8c(O)c(Cc9c(OCC1)c(ccc9)Cc1c(O)c(Cc6ccc7)ccc1)ccc8)cc3)cc5)(C)C)cc4)C)cc2.[N+](CC)(CC)(CC)CC |
| Title of publication | Ion pair-induced conformational motion in calix[4]arene-strapped calix[4]pyrroles |
| Authors of publication | Kim, Sung Kuk; Lynch, Vincent M.; Hay, Benjamin P.; Kim, Jong Seung; Sessler, Jonathan L. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 2 |
| Pages of publication | 1404 |
| a | 18.1082 ± 0.0015 Å |
| b | 20.262 ± 0.002 Å |
| c | 21.408 ± 0.003 Å |
| α | 90° |
| β | 105.284 ± 0.003° |
| γ | 90° |
| Cell volume | 7577 ± 1.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.1056 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1694 |
| Weighted residual factors for all reflections included in the refinement | 0.1789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.39 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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. |
1518364.cif |
| 133094 | 2015-03-06 | cif/ Updating files of 1518360, 1518361, 1518362, 1518363, 1518364, 1518365, 1518366, 1518367, 1518368 Original log message: Adding full bibliography for 1518360--1518368.cif. |
1518364.cif |
| 128103 | 2014-12-04 | cif/ Adding structures of 1518360, 1518361, 1518362, 1518363, 1518364, 1518365, 1518366, 1518367, 1518368 via cif-deposit CGI script. |
1518364.cif |
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Users of the data should acknowledge the original authors of the
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