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Information card for entry 1529210
Preview
| Coordinates | 1529210.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C114 H143 Cl N14 O5 |
|---|---|
| Calculated formula | C114 H143 Cl N14 O5 |
| SMILES | [Cl-].c1ccccn1=O.c12C(c3ccc(C(c4ccc([nH]4)C(c4ccc(C(c([nH]2)cc1)(C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)C)[nH]4)(C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)C)(C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)C)[nH]3)(C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)C.[N+](C)(CCCCCCCC)(CCCCCCCC)CCCCCCCC |
| Title of publication | Ordered co-encapsulation of chloride with polar neutral guests in a tetraurea calix[4]pyrrole dimeric capsule |
| Authors of publication | Galán, Albano; Valderrey, Virginia; Ballester, Pablo |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 6325 |
| a | 10.9481 ± 0.0017 Å |
| b | 39.559 ± 0.007 Å |
| c | 24.446 ± 0.004 Å |
| α | 90° |
| β | 92.404 ± 0.005° |
| γ | 90° |
| Cell volume | 10578 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1993 |
| Residual factor for significantly intense reflections | 0.1225 |
| Weighted residual factors for significantly intense reflections | 0.3397 |
| Weighted residual factors for all reflections included in the refinement | 0.397 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.381 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529210.cif |
| 170992 | 2015-12-09 | cif/ Updating files of 1529210 Original log message: Adding full bibliography for 1529210.cif. |
1529210.cif |
| 152309 | 2015-07-21 | cif/ Adding structures of 1529210 via cif-deposit CGI script. |
1529210.cif |
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Users of the data should acknowledge the original authors of the
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