Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7045404
Preview
| Coordinates | 7045404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C164 H192 Cl20 N16 O26 Pd2 Zn2 |
|---|---|
| Calculated formula | C164 H192 Cl20 N16 O26 Pd2 Zn2 |
| SMILES | c1cc2cc[n+]1Cc1ccc(C[n+]3ccc(c4cc[n+](Cc5ccc(C[n+]6ccc2cc6)cc5)cc4)cc3)cc1.[n]12ccc(cc1)c1cc[n+](cc1)CCOCCOCCOCCOc1cccc3c(OCCOCCOCCOCC[n+]4ccc(c5cc[n](cc5)[Pd]([n]5ccc(cc5)c5cc[n+](cc5)CCOCCOCCOCCOc5cccc6c(OCCOCCOCCOCC[n+]7ccc(cc7)c7cc[n]([Pd]2(Cl)Cl)cc7)cccc56)(Cl)Cl)cc4)cccc13.Cl[Zn](Cl)([Cl-])[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.[Cl-].c1cc2cc[n+]1Cc1ccc(C[n+]3ccc(c4cc[n+](Cc5ccc(C[n+]6ccc2cc6)cc5)cc4)cc3)cc1.Cl[Zn](Cl)([Cl-])[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.[Cl-] |
| Title of publication | Studies towards the synthesis of Pd(ii)-containing [2] and [3]catenanes in aqueous media. |
| Authors of publication | López-Vidal, E M; Prokofjevs, A.; Gibbs-Hall, I C; Dale, E. J.; Quintela, J. M.; Peinador, C. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2018 |
| Journal volume | 47 |
| Journal issue | 8 |
| Pages of publication | 2492 - 2496 |
| a | 12.2761 ± 0.0004 Å |
| b | 19.5771 ± 0.0007 Å |
| c | 20.4123 ± 0.0008 Å |
| α | 91.369 ± 0.002° |
| β | 90.147 ± 0.002° |
| γ | 97.5953 ± 0.0019° |
| Cell volume | 4861.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.02 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1108 |
| Residual factor for significantly intense reflections | 0.071 |
| Weighted residual factors for significantly intense reflections | 0.1879 |
| Weighted residual factors for all reflections included in the refinement | 0.2055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 229411 (current) | 2019-11-17 | cif/ Updating files of 7045404, 7045405 Original log message: Adding full bibliography for 7045404--7045405.cif. |
7045404.cif |
| 205624 | 2018-01-25 | cif/ Adding structures of 7045404, 7045405 via cif-deposit CGI script. |
7045404.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.