Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4064469
Preview
| Coordinates | 4064469.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H20 F12 N4 O2 P2 |
|---|---|
| Calculated formula | C14 H20 F12 N4 O2 P2 |
| SMILES | [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1[C@H]2[C@H](OC[C@@H]2n2cc[n+](c2)C)[C@@H](n2cc[n+](C)c2)C1 |
| Title of publication | Chiral Silver and Gold Rings: Synthesis and Structural, Spectroscopic, and Photophysical Properties of Ag and Au Metallamacrocycles of Bridging NHC Ligands |
| Authors of publication | Carcedo, Cristina; Knight, James C.; Pope, Simon J. A.; Fallis, Ian A.; Dervisi, Athanasia |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 9 |
| Pages of publication | 2553 |
| a | 12.762 ± 0.002 Å |
| b | 11.951 ± 0.002 Å |
| c | 14.504 ± 0.002 Å |
| α | 90° |
| β | 99.815 ± 0.006° |
| γ | 90° |
| Cell volume | 2179.8 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1044 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1483 |
| Weighted residual factors for all reflections included in the refinement | 0.1723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4064469.cif |
| 178538 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/44. |
4064469.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064469.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064469.cif |
| 32917 | 2012-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4064467, 4064468, 4064469, 4064470 via cif-deposit CGI script. |
4064469.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.