Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110263
Preview
| Coordinates | 4110263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H56 N4 O4 Pd |
|---|---|
| Calculated formula | C44 H56 N4 O4 Pd |
| SMILES | [Pd]12(N3Cc4ccc(OCCCCCCCCCCCCOc5ccc(CN2C(=O)c2[n]1c(C3=O)ccc2)cc5)cc4)[n]1c(cccc1CCC)CCC |
| Title of publication | A Switchable Palladium-Complexed Molecular Shuttle and Its Metastable Positional Isomers |
| Authors of publication | James D. Crowley; David A. Leigh; Paul J. Lusby; Roy T. McBurney; Laure-Emmanuelle Perret-Aebi; Christiane Petzold; Alexandra M. Z. Slawin; Mark D. Symes |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 15085 - 15090 |
| a | 14.437 ± 0.006 Å |
| b | 18.314 ± 0.006 Å |
| c | 16.522 ± 0.006 Å |
| α | 90° |
| β | 112.17 ± 0.009° |
| γ | 90° |
| Cell volume | 4045 ± 3 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 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 | 0.2561 |
| Residual factor for significantly intense reflections | 0.0937 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178873 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/02. |
4110263.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110263.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110263.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110263.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.