Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4089089
Preview
| Coordinates | 4089089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C80 H61 Cl4 Cu3 P4 |
|---|---|
| Calculated formula | C80 H61 Cl4 Cu3 P4 |
| SMILES | [C]1(#Cc2ccccc2)[Cu]2345[C](#Cc6ccccc6)[Cu]675[C](#Cc5ccccc5)[Cu]147[P](c1c(cccc1)[P]3(c1c(cccc1)[P]2(c1ccccc1)c1ccccc1)c1c(cccc1)[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Low-Nuclearity Alkynyl d10Clusters Supported by Chelating Multidentate Phosphines |
| Authors of publication | Belyaev, Andrey; Dau, Thuy Minh; Jänis, Janne; Grachova, Elena V.; Tunik, Sergey P.; Koshevoy, Igor O. |
| Journal of publication | Organometallics |
| Year of publication | 2016 |
| Journal volume | 35 |
| Journal issue | 21 |
| Pages of publication | 3763 |
| a | 20.8225 ± 0.0017 Å |
| b | 15.2006 ± 0.0013 Å |
| c | 22.2802 ± 0.0018 Å |
| α | 90° |
| β | 103.128 ± 0.002° |
| γ | 90° |
| Cell volume | 6867.7 ± 1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1226 |
| Weighted residual factors for all reflections included in the refinement | 0.1298 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4089089.cif |
| 237980 | 2019-11-24 | cif/ Adding structures of 4089088, 4089089, 4089090, 4089091, 4089092, 4089093, 4089094, 4089095, 4089096, 4089097, 4089098, 4089099, 4089100, 4089101 via cif-deposit CGI script. |
4089089.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.