Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7005838
Preview
| Coordinates | 7005838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C64 H76 Cl6 N2 O14 |
|---|---|
| Calculated formula | C64 H76 Cl6 N2 O14 |
| SMILES | C1(=O)c2c3c(C(=O)N1CCCCCC)ccc1C(=O)N(C(=O)c(cc2)c31)CCCCCC.O1c2cccc3c(cccc23)OCCOCCOCCOCCOc2cccc3c(OCCOCCOCCOCC1)cccc23.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| Title of publication | Structures and solution dynamics of pseudorotaxanes mediated by alkali-metal cations. |
| Authors of publication | Pascu, Sofia I.; Naumann, Christoph; Kaiser, Guido; Bond, Andrew D.; Sanders, Jeremy K. M.; Jarrosson, Thibaut |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2007 |
| Journal issue | 35 |
| Pages of publication | 3874 - 3884 |
| a | 10.9237 ± 0.0003 Å |
| b | 12.3078 ± 0.0003 Å |
| c | 13.8877 ± 0.0004 Å |
| α | 67.987 ± 0.001° |
| β | 86.014 ± 0.001° |
| γ | 69.563 ± 0.002° |
| Cell volume | 1618.03 ± 0.08 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1039 |
| Residual factor for significantly intense reflections | 0.0593 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7005838.cif |
| 179762 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/58. |
7005838.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7005838.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7005838.cif |
| 1186 | 2010-06-03 | Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing. | 7005838.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.