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Information card for entry 1544702
Preview
| Coordinates | 1544702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C82 H140 F6 N16 O10 P Sb |
|---|---|
| Calculated formula | C82 H140 F6 N16 O10 P Sb |
| SMILES | O=C1N2[C@H]3[C@H](N1CN1[C@H]4[C@H](N(C1=O)CN1[C@H]5[C@H](N(C1=O)CN1[C@H]6[C@H](N(C1=O)CN1[C@H]7[C@H](N(C1=O)CN1[C@H]8[C@H](N(C1=O)CN1[C@H]9[C@H](N(C1=O)CN1[C@H]%10[C@H](N(C1=O)C2)CCCC%10)CCCC9)CCCC8)CCCC7)CCCC6)CCCC5)CCCC4)CCCC3.[P+](CCCC)(CCCC)(CCCC)CCCC.[Sb](F)(F)(F)(F)(F)[F-].OC.OC |
| Title of publication | Chiral hemicucurbit[8]uril as an anion receptor: selectivity to size, shape and charge distribution |
| Authors of publication | Kaabel, Sandra; Adamson, Jasper; Topić, Filip; Kiesilä, Anniina; Kalenius, Elina; Öeren, Mario; Reimund, Mart; Prigorchenko, Elena; Lõokene, Aivar; Reich, Hans J.; Rissanen, Kari; Aav, Riina |
| Journal of publication | Chem. Sci. |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 2184 |
| a | 20.20836 ± 0.00017 Å |
| b | 21.378 ± 0.0002 Å |
| c | 20.70075 ± 0.00019 Å |
| α | 90° |
| β | 90.0578 ± 0.0008° |
| γ | 90° |
| Cell volume | 8943.02 ± 0.14 Å3 |
| Cell temperature | 123 ± 0.1 K |
| Ambient diffraction temperature | 123 ± 0.1 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0334 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 193733 (current) | 2017-03-05 | cif/ Updating files of 1544701, 1544702, 1544703, 1544704, 1544705, 1544706 Original log message: Adding full bibliography for 1544701--1544706.cif. |
1544702.cif |
| 188790 | 2016-12-01 | cif/ Adding structures of 1544701, 1544702, 1544703, 1544704, 1544705, 1544706 via cif-deposit CGI script. |
1544702.cif |
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Users of the data should acknowledge the original authors of the
structural data.