Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4113395
Preview
| Coordinates | 4113395.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H26 B Cu F20 N4 O2 |
|---|---|
| Calculated formula | C43 H26 B Cu F20 N4 O2 |
| SMILES | [Cu]12([N](C)(CCc3[n]1ccc(OC)c3)CCc1[n]2ccc(OC)c1)[N]#CC.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F |
| Title of publication | Tuning Copper-Dioxygen Reactivity and Exogenous Substrate Oxidations via Alterations in Ligand Electronics |
| Authors of publication | Christiana Xin Zhang; Hong-Chang Liang; Eun-il Kim; Jason Shearer; Matthew E. Helton; Eunsuk Kim; Susan Kaderli; Christopher D. Incarvito; Andreas D. Zuberbühler; Arnold L. Rheingold; Kenneth D. Karlin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 634 - 635 |
| a | 12.765 ± 0.003 Å |
| b | 12.811 ± 0.003 Å |
| c | 13.946 ± 0.003 Å |
| α | 95.816 ± 0.004° |
| β | 103.002 ± 0.004° |
| γ | 104.417 ± 0.003° |
| Cell volume | 2122 ± 0.8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.135 |
| Residual factor for significantly intense reflections | 0.0555 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178904 (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 4/11/33. |
4113395.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113395.cif |
| 66627 | 2012-09-12 | cif/ Adding structures of 4113395 via cif-deposit CGI script. |
4113395.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.