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Information card for entry 4109040
Preview
| Coordinates | 4109040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Compound 4b |
|---|---|
| Formula | C57 H26 B2 F30 N Tl |
| Calculated formula | C57 H26 B2 F30 N Tl |
| SMILES | Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1(c(c(c(c(c1F)F)F)F)F)[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)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.[Tl+] |
| 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 | 13.781 Å |
| b | 18.151 Å |
| c | 21.698 Å |
| α | 90° |
| β | 91.68° |
| γ | 90° |
| Cell volume | 5425.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.071 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Suboptimal structure of | 4109018 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215354 (current) | 2019-05-21 | cif/ Removed the _cod_suboptimal_structure data item in preparation for its deprecation. The fact that the structure is a suboptimal one should be derived from the presence of the _cod_related_optimal_struct data item. |
4109040.cif |
| 212006 | 2018-11-16 | cif/4/ (antanas@echidna) Replacing the long forms of the _cod_related_optimal_structure and _cod_related_optimal_structure data names with their shorter equivalents that are formally defined in the 'cif_cod' dictionary in entries 4108791, 4108810, 4109038, 4109039, 4109040, 4109833, 4109834, 4110287, 4113994. |
4109040.cif |
| 178836 | 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. |
4109040.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109040.cif |
| 57791 | 2012-05-21 | cif/ Adding structures of 4109040 via cif-deposit CGI script. |
4109040.cif |
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Users of the data should acknowledge the original authors of the
structural data.