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Information card for entry 4113394
Preview
| Coordinates | 4113394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H29 B Cu F20 N5 |
|---|---|
| Calculated formula | C43 H29 B Cu F20 N5 |
| SMILES | [Cu]12[N](C)(CCc3[n]1ccc(N(C)C)c3)CCc1[n]2ccc(N(C)C)c1.[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 | 12.4161 ± 0.0002 Å |
| b | 14.4522 ± 0.0002 Å |
| c | 14.4784 ± 0.0002 Å |
| α | 112.733 ± 0.001° |
| β | 109.719 ± 0.001° |
| γ | 101.041 ± 0.001° |
| Cell volume | 2094.91 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0828 |
| Residual factor for significantly intense reflections | 0.0469 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| 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. |
4113394.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4113394.cif |
| 66626 | 2012-09-12 | cif/ Adding structures of 4113394 via cif-deposit CGI script. |
4113394.cif |
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Users of the data should acknowledge the original authors of the
structural data.