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Information card for entry 7054579
Preview
| Coordinates | 7054579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H36 N4 O12 S4 |
|---|---|
| Calculated formula | C52 H36 N4 O12 S4 |
| SMILES | c12Sc3cc(cc(Sc4cc(cc(Sc5cc(cc(Sc(c2OCc2ccccc2)cc(c1)N(=O)=O)c5OCc1ccccc1)N(=O)=O)c4OCc1ccccc1)N(=O)=O)c3OCc1ccccc1)N(=O)=O |
| Title of publication | Chiral anion recognition by a ureido-thiacalix[4]arene ligand immobilized in the 1,3-alternate conformation |
| Authors of publication | Mačková, Michaela; Mikšátko, Jiří; Budka, Jan; Eigner, Václav; Cuřínová, Petra; Lhoták, Pavel |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 2 |
| Pages of publication | 1382 |
| a | 12.73537 ± 0.00012 Å |
| b | 12.73537 ± 0.00012 Å |
| c | 28.8831 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4684.54 ± 0.08 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for all reflections | 0.1148 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0794 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180099 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45. |
7054579.cif |
| 131106 | 2015-02-04 | cif/ Updating files of 7054576, 7054577, 7054578, 7054579, 7054580, 7054581, 7054582, 7054583 Original log message: Adding full bibliography for 7054576--7054583.cif. |
7054579.cif |
| 128150 | 2014-12-05 | cif/ Adding structures of 7054576, 7054577, 7054578, 7054579, 7054580, 7054581, 7054582, 7054583 via cif-deposit CGI script. |
7054579.cif |
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Users of the data should acknowledge the original authors of the
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