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Information card for entry 7205523
Preview
| Coordinates | 7205523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C68 H90 O9 |
|---|---|
| Calculated formula | C68 H90 O9 |
| SMILES | Oc1c2cc(cc1Cc1c(O)c(cc(c1)C(=O)CCC1CCCCC1)Cc1c(O)c(cc(c1)C(=O)CCC1CCCCC1)Cc1c(O)c(cc(c1)C(=O)CCC1CCCCC1)C2)C(=O)CCC1CCCCC1.OCCCC |
| Title of publication | Upper rim site lipophilic calix[4]arenes as receptors for natural terpenes and functionally related solvent molecules: combined crystal structure and QMB sensor study |
| Authors of publication | Gruber, Tobias; Fischer, Conrad; Seichter, Wilhelm; Bombicz, Petra; Weber, Edwin |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1422 |
| a | 15.6436 ± 0.0004 Å |
| b | 23.5263 ± 0.0005 Å |
| c | 15.9163 ± 0.0003 Å |
| α | 90° |
| β | 91.356 ± 0.001° |
| γ | 90° |
| Cell volume | 5856.1 ± 0.2 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0777 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1402 |
| Weighted residual factors for all reflections included in the refinement | 0.1704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205523.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7205523.cif |
| 180386 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205523.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205523.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205523.cif |
| 14719 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 7205518, 7205519, 7205520, 7205521, 7205522, 7205523 via cif-deposit CGI script. |
7205523.cif |
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Users of the data should acknowledge the original authors of the
structural data.