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Information card for entry 1544706
Preview
| Coordinates | 1544706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C83 H140 F3 N17 O13 S |
|---|---|
| Calculated formula | C83 H140 F3 N17 O13 S |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.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.OC.OC.[N+](CCCC)(CCCC)(CCCC)CCCC |
| 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 | 20.27229 ± 0.00012 Å |
| b | 20.7328 ± 0.00013 Å |
| c | 21.02695 ± 0.00011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8837.66 ± 0.09 Å3 |
| Cell temperature | 123.01 ± 0.1 K |
| Ambient diffraction temperature | 123.01 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1432 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544706.cif |
| 193733 | 2017-03-05 | cif/ Updating files of 1544701, 1544702, 1544703, 1544704, 1544705, 1544706 Original log message: Adding full bibliography for 1544701--1544706.cif. |
1544706.cif |
| 188790 | 2016-12-01 | cif/ Adding structures of 1544701, 1544702, 1544703, 1544704, 1544705, 1544706 via cif-deposit CGI script. |
1544706.cif |
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Users of the data should acknowledge the original authors of the
structural data.