Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1531938
Preview
| Coordinates | 1531938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | [(eta6-Tol)2TlPd(CNArDipp2)2]BArF |
|---|---|
| Formula | C108 H102 B F24 N2 Pd Tl |
| Calculated formula | C108 H102 B F24 N2 Pd Tl |
| SMILES | [Tl][Pd](C#[N]c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C)C#[N]c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.c1ccc(cc1)C.c1cc(ccc1)C |
| Title of publication | Metal-only Lewis pairs between group 10 metals and Tl(i) or Ag(i): insights into the electronic consequences of Z-type ligand binding |
| Authors of publication | Barnett, Brandon R.; Moore, Curtis E.; Chandrasekaran, Perumalreddy; Sproules, Stephen; Rheingold, Arnold L.; DeBeer, Serena; Figueroa, Joshua S. |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 12 |
| Pages of publication | 7169 |
| a | 12.5519 ± 0.0005 Å |
| b | 20.2591 ± 0.0008 Å |
| c | 21.647 ± 0.0008 Å |
| α | 105.597 ± 0.001° |
| β | 102.325 ± 0.001° |
| γ | 97.308 ± 0.001° |
| Cell volume | 5079.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 170960 (current) | 2015-12-09 | cif/ Updating files of 1531937, 1531938, 1531939, 1531940, 1531941, 1531942, 1531943, 1531944, 1531945, 1531946 Original log message: Adding full bibliography for 1531937--1531946.cif. |
1531938.cif |
| 157542 | 2015-09-18 | cif/ Adding structures of 1531937, 1531938, 1531939, 1531940, 1531941, 1531942, 1531943, 1531944, 1531945, 1531946 via cif-deposit CGI script. |
1531938.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.