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Information card for entry 4030143
Preview
| Coordinates | 4030143.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H120 O16 |
|---|---|
| Calculated formula | C84 H120 O16 |
| SMILES | O(c1c2cc(c(OC)c1)[C@H]1c3cc([C@@H](c4cc([C@H]5c6cc([C@@H]2CC(=O)OCCCCCCCCC/C=C/CCCCCCCCCOC(=O)C5)c(OC)cc6OC)c(OC)cc4OC)CC(=O)OCCCCCCCCC/C=C/CCCCCCCCCOC(=O)C1)c(OC)cc3OC)C |
| Title of publication | Synthesis of a double-spanned resorc[4]arene via ring-closing metathesis and calculation of aggregation propensity. |
| Authors of publication | Ghirga, Francesca; Quaglio, Deborah; Iovine, Valentina; Botta, Bruno; Pierini, Marco; Mannina, Luisa; Sobolev, Anatoly P.; Ugozzoli, Franco; D'Acquarica, Ilaria |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 22 |
| Pages of publication | 11051 - 11060 |
| a | 15.775 ± 0.005 Å |
| b | 22.923 ± 0.005 Å |
| c | 12.27 ± 0.005 Å |
| α | 99.919 ± 0.005° |
| β | 111.026 ± 0.005° |
| γ | 81.18 ± 0.005° |
| Cell volume | 4059 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1983 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.1854 |
| Weighted residual factors for all reflections included in the refinement | 0.1927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.799 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178480 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01. |
4030143.cif |
| 131376 | 2015-02-07 | cif/ Updating files of 4030143 Original log message: Adding full bibliography for 4030143.cif. |
4030143.cif |
| 126624 | 2014-11-07 | cif/ Adding structures of 4030143 via cif-deposit CGI script. |
4030143.cif |
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Users of the data should acknowledge the original authors of the
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