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Information card for entry 7116565
Preview
| Coordinates | 7116565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C89 H106 F12 N4 O22 P2 |
|---|---|
| Calculated formula | C89 H106 F12 N4 O22 P2 |
| SMILES | c1c2cc3cc1OCCOCCOCCOCCOc1cc(cc(c1)OCCOCCOCCOCCO2)C(=O)NCCOc1c2cc(c(c1)Cc1cc(c(cc1OC)Cc1cc(c(cc1OC)Cc1cc(c(cc1OC)Cc1c(cc(c(c1)OC)C2)OC)OC)OC)OC)OCCNC3=O.c1cc(cc[n+]1C)c1cc[n+](cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | A pillar[5]arene-fused cryptand: from orthogonal self-assembly to supramolecular polymer |
| Authors of publication | Wang, Qi; Cheng, Ming; Zhao, Yue; Wu, Lin; Jiang, Juli; Wang, Leyong; Pan, Yi |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 17 |
| Pages of publication | 3623 - 3626 |
| a | 18.69 ± 0.003 Å |
| b | 26.43 ± 0.004 Å |
| c | 43.505 ± 0.007 Å |
| α | 90° |
| β | 97.138 ± 0.003° |
| γ | 90° |
| Cell volume | 21324 ± 6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.166 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.2183 |
| Weighted residual factors for all reflections included in the refinement | 0.2479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.917 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211005 (current) | 2018-09-15 | cif/7/11/ Updating bibliography in entries 7116565, 7116693. Marking entry 7116693 as a duplicate of entry 7116565. |
7116565.cif |
| 180279 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/65. |
7116565.cif |
| 131839 | 2015-02-13 | cif/ Adding structures of 7116565 via cif-deposit CGI script. |
7116565.cif |
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Users of the data should acknowledge the original authors of the
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