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Information card for entry 4027615
Preview
| Coordinates | 4027615.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C52 H56 Cl6 O11 |
|---|---|
| Calculated formula | C52 H56 Cl6 O11 |
| SMILES | c1c(c2cc(c1Cc1cc(c(Cc3c(cc(c(c3)OC)Cc3c(cc(c(c3)OC)Cc3cc(c(C2)cc3OC)OC)OC)OC)cc1OC/C=C/C=C/C=O)OC)OC)OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Dimerization Control in the Self-Assembly Behavior of Copillar[5]arenes Bearing ω-Hydroxyalkoxy Groups |
| Authors of publication | Luzhi Liu; Lingyun Wang; Changchun Liu; Zhiyong Fu; Herbert Meier; Derong Cao |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Pages of publication | 9413 - 9417 |
| a | 22.2814 ± 0.0005 Å |
| b | 22.3082 ± 0.0005 Å |
| c | 23.4074 ± 0.0005 Å |
| α | 89.896 ± 0.002° |
| β | 74.785 ± 0.002° |
| γ | 88.907 ± 0.002° |
| Cell volume | 11224.9 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1925 |
| Residual factor for significantly intense reflections | 0.1741 |
| Weighted residual factors for significantly intense reflections | 0.4997 |
| Weighted residual factors for all reflections included in the refinement | 0.5424 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4027615.cif |
| 178455 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76. |
4027615.cif |
| 93859 | 2014-01-18 | cif/4: Small fixes, mostly wrong Z-values/formulae. |
4027615.cif |
| 81700 | 2013-04-16 | cif/ Adding structures of 4027615 via cif-deposit CGI script. |
4027615.cif |
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Users of the data should acknowledge the original authors of the
structural data.