Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114303
Preview
| Coordinates | 4114303.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C18 H30 B F4 I O7 |
|---|---|
| Calculated formula | C18 H30 B F4 I O7 |
| SMILES | [I+](O)c1ccccc1.[B](F)(F)(F)[F-].O1CCOCCOCCOCCOCCOCC1 |
| Title of publication | Isolation, Characterization, and Reaction of Activated Iodosylbenzene Monomer Hydroxy(phenyl)iodonium Ion with Hypervalent Bonding: Supramolecular Complex PhI+OH.18-Crown-6 with Secondary I...O Interactions |
| Authors of publication | Masahito Ochiai; Kazunori Miyamoto; Motoo Shiro; Tomoyuki Ozawa; Kentaro Yamaguchi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 13006 - 13007 |
| a | 9.409 ± 0.002 Å |
| b | 11.449 ± 0.003 Å |
| c | 13.198 ± 0.003 Å |
| α | 119.27 ± 0.02° |
| β | 112.33 ± 0.02° |
| γ | 83.36 ± 0.02° |
| Cell volume | 1142.9 ± 0.6 Å3 |
| Cell temperature | 93.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for all reflections included in the refinement | 0.0827 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4114303.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. |
4114303.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114303.cif |
| 67590 | 2012-09-28 | cif/ Adding structures of 4114303 via cif-deposit CGI script. |
4114303.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.