Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4121894
Preview
| Coordinates | 4121894.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H66 B2 Cu2 F40 N6 O4 S2 |
|---|---|
| Calculated formula | C92 H66 B2 Cu2 F40 N6 O4 S2 |
| SMILES | [B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.c1[n]2c(c(c(OC)c1C)C)C[N]13Cc4c(c(c(c[n]4[Cu]23[S](CC)CC[N]23Cc4c(c(c(c[n]4[Cu]3([n]3c(C2)c(c(OC)c(c3)C)C)[S](CC1)CC)C)OC)C)C)OC)C.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Tuning of the Copper-Thioether Bond in Tetradentate N3S(thioether) Ligands; O-O Bond Reductive Cleavage via a [Cu(II)2(μ-1,2-peroxo)](2+)/[Cu(III)2(μ-oxo)2](2+) Equilibrium. |
| Authors of publication | Kim, Sunghee; Ginsbach, Jake W.; Billah, A. Imtiaz; Siegler, Maxime A.; Moore, Cathy D.; Solomon, Edward I.; Karlin, Kenneth D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2014 |
| Journal volume | 136 |
| Journal issue | 22 |
| Pages of publication | 8063 |
| a | 12.4411 ± 0.0003 Å |
| b | 12.7513 ± 0.0003 Å |
| c | 16.4894 ± 0.0004 Å |
| α | 98.133 ± 0.0018° |
| β | 102.843 ± 0.0019° |
| γ | 112.2 ± 0.002° |
| Cell volume | 2286.54 ± 0.11 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0741 |
| Weighted residual factors for all reflections included in the refinement | 0.077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179020 (current) | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/18. |
4121894.cif |
| 115794 | 2014-06-05 | cif/ Updating files of 4121890, 4121891, 4121892, 4121893, 4121894, 4121895 Original log message: Adding full bibliography for 4121890--4121895.cif. |
4121894.cif |
| 114285 | 2014-05-23 | cif/ Adding structures of 4121894 via cif-deposit CGI script. |
4121894.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.