Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4322147
Preview
| Coordinates | 4322147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H44 I N4 Na O8 |
|---|---|
| Calculated formula | C24 H44 I N4 Na O8 |
| SMILES | [I-].[Na]1234567[O]=C(OCC)C[N]84CC[N]5(CC[N]6(CC[N]7(CC8)CC(=[O]3)OCC)CC(=[O]2)OCC)CC(=O)[O]1CC |
| Title of publication | Side Arm Effects on Cyclen-Alkali Metal Cation Complexation: Highly Selective and Three-Dimensional Encapsulation of Na+ Ion |
| Authors of publication | Hiroshi Tsukube; Yoshihisa Mizutani; Satoshi Shinoda; Tsuyoshi Okazaki; Makoto Tadokoro; Kenzi Hori |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 1999 |
| Journal volume | 38 |
| Pages of publication | 3506 - 3512 |
| a | 13.486 ± 0.007 Å |
| b | 13.637 ± 0.004 Å |
| c | 17.274 ± 0.004 Å |
| α | 90° |
| β | 112.5 ± 0.02° |
| γ | 90° |
| Cell volume | 2935 ± 1.9 Å3 |
| Cell temperature | 150.2 K |
| Ambient diffraction temperature | 150.2 K |
| Number of distinct elements | 6 |
| 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 | 0.0244 |
| Residual factor for significantly intense reflections | 0.0244 |
| Weighted residual factors for significantly intense reflections | 0.0326 |
| Weighted residual factors for all reflections included in the refinement | 0.0326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.404 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4322147.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4322147.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4322147.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4322147.cif |
| 20406 | 2011-06-06 | ../uploads/cif-deposit/cod/cif Adding structures of 4322147 via cif-deposit CGI script. |
4322147.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.