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Information card for entry 1557833
Preview
| Coordinates | 1557833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H52 N6 O7 |
|---|---|
| Calculated formula | C53 H52 N6 O7 |
| SMILES | Oc1ccc([C@@]2(c3[nH]c([C@](c4[nH]c([C@](c5[nH]c([C@](c6[nH]c2cc6)(C)c2ccc(O)cc2)cc5)(C)c2ccc(O)cc2)cc4)(C)c2ccc(O)cc2)cc3)C)cc1.O=n1ccn(=O)cc1.OC |
| Title of publication | Molecular recognition of pyrazine N,N′-dioxide using aryl extended calix[4]pyrroles |
| Authors of publication | Guo, Chenxing; Wang, Hu; Lynch, Vincent M.; Ji, Xiaofan; Page, Zachariah A.; Sessler, Jonathan L. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 5650 - 5657 |
| a | 10.9587 ± 0.0002 Å |
| b | 59.0761 ± 0.001 Å |
| c | 22.009 ± 0.0004 Å |
| α | 90° |
| β | 101.952 ± 0.002° |
| γ | 90° |
| Cell volume | 13939.7 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.063 |
| Weighted residual factors for significantly intense reflections | 0.1718 |
| Weighted residual factors for all reflections included in the refinement | 0.1813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.97741 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257293 (current) | 2020-10-06 | cif/ Updating files of 1557828, 1557829, 1557830, 1557831, 1557832, 1557833 Original log message: Adding full bibliography for 1557828--1557833.cif. |
1557833.cif |
| 253835 | 2020-07-06 | cif/ Updating files of 1557828, 1557829, 1557830, 1557831, 1557832, 1557833 Original log message: Adding full bibliography for 1557828--1557833.cif. |
1557833.cif |
| 250959 | 2020-04-21 | cif/ Adding structures of 1557828, 1557829, 1557830, 1557831, 1557832, 1557833 via cif-deposit CGI script. |
1557833.cif |
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Users of the data should acknowledge the original authors of the
structural data.