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Information card for entry 4109012
Preview
| Coordinates | 4109012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 3 |
|---|---|
| Formula | C76 H14 B4 Cl8 F60 N2 O2 Tl4 |
| Calculated formula | C76 H12 B4 Cl8 F60 N2 O2 Tl4 |
| SMILES | [B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(F)c(F)c1F)F)F)([NH2][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(c(c(c1F)F)F)F.[O]1([Tl])[Tl][O]([Tl]1)[Tl].C(Cl)Cl.C(Cl)Cl.[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(F)c(F)c(F)c1F)F)([NH2][B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Thallium(I) Sandwich, Multidecker, and Ether Complexes Stabilized by Weakly-Coordinating Anions: A Spectroscopic, Structural, and Theoretical Investigation |
| Authors of publication | Yann Sarazin; David L. Hughes; Nikolas Kaltsoyannis; Joseph A. Wright; Manfred Bochmann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 881 - 894 |
| a | 11.4827 ± 0.0011 Å |
| b | 14.1996 ± 0.0012 Å |
| c | 14.2725 ± 0.0008 Å |
| α | 105.075 ± 0.005° |
| β | 92.968 ± 0.006° |
| γ | 101.382 ± 0.007° |
| Cell volume | 2189.7 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0386 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.0844 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178836 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90. |
4109012.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109012.cif |
| 57763 | 2012-05-21 | cif/ Adding structures of 4109012 via cif-deposit CGI script. |
4109012.cif |
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Users of the data should acknowledge the original authors of the
structural data.