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Information card for entry 7053571
Preview
| Coordinates | 7053571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | resorcin[4]arene cavitand |
|---|---|
| Formula | C98 H90 Cl6 N8 O12 |
| Calculated formula | C98 H90 Cl6 N8 O12 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.O1c2cc3nc([nH]c3cc2Oc2cc3Oc4c(Oc5cc6Oc7cc8nc([nH]c8cc7Oc7cc8Oc9cc%10nc([nH]c%10cc9Oc9cc1c1C(c2cc3C(CC)c5cc6C(CC)c7cc8C(c9c1)CC)CC)Cc1ccccc1)Cc1ccccc1)cc1c(c4)nc([nH]1)Cc1ccccc1)Cc1ccccc1.OC.OC.OC.OC |
| Title of publication | Specific tetramethylammonium recognition drives general anion positioning in tandem sites of a deep cavitand |
| Authors of publication | Kvasnica, Miroslav; Purse, Byron W. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 6 |
| Pages of publication | 1097 |
| a | 12.3804 ± 0.0002 Å |
| b | 24.7338 ± 0.0004 Å |
| c | 29.2318 ± 0.0005 Å |
| α | 90° |
| β | 91.996 ± 0.001° |
| γ | 90° |
| Cell volume | 8945.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.09 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1856 |
| Weighted residual factors for all reflections included in the refinement | 0.2111 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.89 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053571.cif |
| 180089 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/35. |
7053571.cif |
| 93723 | 2014-01-13 | cif/ Adding structures of 7053571 via cif-deposit CGI script. |
7053571.cif |
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Users of the data should acknowledge the original authors of the
structural data.