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Information card for entry 1519653
Preview
| Coordinates | 1519653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H46 O5 |
|---|---|
| Calculated formula | C41 H46 O5 |
| SMILES | c12Cc3ccc4c(Cc5c(ccc(Cc6cccc(Cc(ccc1)c2OCCC)c6OCCC)c5OCCC)C4=O)c3OCCC |
| Title of publication | Intramolecularly Bridged Calix[4]arenes with Pronounced Complexation Ability toward Neutral Compounds. |
| Authors of publication | Slavík, Petr; Eigner, Václav; Lhoták, Pavel |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2788 - 2791 |
| a | 34.9361 ± 0.0016 Å |
| b | 10.48642 ± 0.00015 Å |
| c | 26.842 ± 0.0012 Å |
| α | 90° |
| β | 135.583 ± 0.008° |
| γ | 90° |
| Cell volume | 6882.4 ± 1.1 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for all reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.0736 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8837 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1519653.cif |
| 140281 | 2015-07-05 | cif/ Updating files of 1519652, 1519653, 1519654 Original log message: Adding full bibliography for 1519652--1519654.cif. |
1519653.cif |
| 136581 | 2015-05-15 | cif/ Adding structures of 1519653 via cif-deposit CGI script. |
1519653.cif |
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Users of the data should acknowledge the original authors of the
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