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Information card for entry 7056724
Preview
| Coordinates | 7056724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H52 O4 |
|---|---|
| Calculated formula | C43 H52 O4 |
| SMILES | c12Cc3ccc4c(Cc5c(ccc(Cc6cccc(Cc(ccc1)c2OCCC)c6OCCC)c5OCCC)C4(C)C)c3OCCC |
| Title of publication | meta-Bridged Calix[4]arenes Prepared by Friedel‒Crafts Alkylation |
| Authors of publication | Slavik, Petr; Dvorakova, Hana; Eigner, Vaclav; Lhotak, Pavel |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2017 |
| a | 12.6881 ± 0.0002 Å |
| b | 19.1234 ± 0.0003 Å |
| c | 14.91023 ± 0.00019 Å |
| α | 90° |
| β | 93.081 ± 0.0013° |
| γ | 90° |
| Cell volume | 3612.58 ± 0.09 Å3 |
| Cell temperature | 95 K |
| Ambient diffraction temperature | 95 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 3 |
| 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 | 0.0514 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for all reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9937 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202539 (current) | 2017-11-03 | cif/ Adding structures of 7056723, 7056724, 7056725 via cif-deposit CGI script. |
7056724.cif |
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Users of the data should acknowledge the original authors of the
structural data.