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Information card for entry 7108545
Preview
| Coordinates | 7108545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C110 H140 O20 |
|---|---|
| Calculated formula | C110 H140 O20 |
| SMILES | C1c2cc(c(cc2OCC)Cc2cc(OCC)c(cc2OCC)Cc2cc(OCC)c(cc2OCC)Cc2cc(OCC)c(cc2OCC)Cc2cc(c(cc2OCC)Cc2cc(c(cc2OCC)Cc2cc(OCC)c(cc2OCC)Cc2cc(OCC)c(cc2OCC)Cc2cc(OCC)c(cc2OCC)Cc2cc(c1cc2OCC)OCC)OCC)OCC)OCC |
| Title of publication | Pillar[n]arenes (n = 8-10) with two cavities: synthesis, structures and complexing properties |
| Authors of publication | Jun-Li Hou; Xiao-Bo Hu; Zhenxia Chen; Lei Chen; Ling Zhang; Zhan-Ting Li |
| Journal of publication | Chem.Commun. |
| Year of publication | 2012 |
| Journal volume | 48 |
| Pages of publication | 10999 |
| a | 46.342 ± 0.007 Å |
| b | 12.654 ± 0.002 Å |
| c | 25.206 ± 0.004 Å |
| α | 90° |
| β | 122.625 ± 0.002° |
| γ | 90° |
| Cell volume | 12449 ± 3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| 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 | 0.1302 |
| Residual factor for significantly intense reflections | 0.1013 |
| Weighted residual factors for significantly intense reflections | 0.321 |
| Weighted residual factors for all reflections included in the refinement | 0.3394 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301853 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
7108545.cif |
| 180189 | 2016-03-26 | cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/85. |
7108545.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7108545.cif |
| 68096 | 2012-10-17 | cif/ Adding structures of 7108543, 7108544, 7108545 via cif-deposit CGI script. |
7108545.cif |
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Users of the data should acknowledge the original authors of the
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