Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4134302
Preview
| Coordinates | 4134302.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H50 Cl4 Cu2 N8 |
|---|---|
| Calculated formula | C42 H50 Cl4 Cu2 N8 |
| SMILES | c1c(ccc(c1)C)C.Cl[Cu]1([n]2cn(cc2)Cc2c(c(Cn3c[n](cc3)[Cu]([n]3cn(cc3)Cc3c(c(Cn4c[n]1cc4)c(cc3C)C)C)(Cl)Cl)c(cc2C)C)C)Cl |
| Title of publication | Record-setting selectivity for p-xylene by an intrinsically porous 0D metallocycle. |
| Authors of publication | du Plessis, Marike; Nikolayenko, Varvara I.; Barbour, Leonard J. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 8.4004 ± 0.0017 Å |
| b | 10.908 ± 0.002 Å |
| c | 22.526 ± 0.005 Å |
| α | 90° |
| β | 100.88 ± 0.03° |
| γ | 90° |
| Cell volume | 2027 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0478 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0738 |
| Weighted residual factors for all reflections included in the refinement | 0.0781 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 248617 (current) | 2020-03-03 | cif/ Adding structures of 4134302 via cif-deposit CGI script. |
4134302.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.