Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4117340
Preview
| Coordinates | 4117340.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C84 H91 N7 O9 |
|---|---|
| Calculated formula | C84 H91 N7 O9 |
| SMILES | O1c2ccc(C3(c4[nH]c(C(c5[nH]c(C(c6[nH]c(C(c7[nH]c3cc7)(C)C)cc6)(C)c3ccc(OCCOc6c7Cc8c9OCCOCCOCCOCCOc%10c(Cc6ccc7)cccc%10Cc6c(OCC1)c(ccc6)Cc9ccc8)cc3)cc5)(C)C)cc4)C)cc2.N#CC.N#CC.N#CC |
| Title of publication | Controlling Cesium Cation Recognition via Cation Metathesis within an Ion Pair Receptor |
| Authors of publication | Sung Kuk Kim; Gabriela I. Vargas-Zúñiga; Benjamin P. Hay; Neil J. Young; Laetitia H. Delmau; Charles Masselin; Chang-Hee Lee; Jong Seung Kim; Vincent M. Lynch; Bruce A. Moyer; Jonathan L. Sessler |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 1782 - 1792 |
| a | 10.5466 ± 0.0012 Å |
| b | 18.26 ± 0.002 Å |
| c | 19.653 ± 0.002 Å |
| α | 85.338 ± 0.003° |
| β | 76.63 ± 0.003° |
| γ | 77.25 ± 0.004° |
| Cell volume | 3589.6 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1424 |
| Residual factor for significantly intense reflections | 0.0867 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1743 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117340.cif |
| 178944 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73. |
4117340.cif |
| 74416 | 2013-02-27 | cif/ Adding structures of 4117340 via cif-deposit CGI script. |
4117340.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.