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Information card for entry 4111851
Preview
| Coordinates | 4111851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H56 B2 Fe K2 N4 O6 |
|---|---|
| Calculated formula | C32 H56 B2 Fe K2 N4 O6 |
| SMILES | [K]1[O](C)CC[O]1C.[K]12([O](C)CC[O]1C)[O](CC[O]2C)C.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[B](C)(C)n1nccc1)[c]1([cH]8[cH]7[cH]6[cH]51)[B](C)(C)n1nccc1 |
| Title of publication | A Joint Experimental and Theoretical Study of Cation-π Interactions: Multiple-Decker Sandwich Complexes of Ferrocene with Alkali Metal Ions (Li+, Na+, K+, Rb+, Cs+) |
| Authors of publication | Alireza Haghiri Ilkhechi; Jose M. Mercero; Iñaki Silanes; Michael Bolte; Matthias Scheibitz; Hans-Wolfram Lerner; Jesus M. Ugalde; Matthias Wagner |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2005 |
| Journal volume | 127 |
| Pages of publication | 10656 - 10666 |
| a | 9.8339 ± 0.0016 Å |
| b | 13.083 ± 0.002 Å |
| c | 16.826 ± 0.003 Å |
| α | 86.743 ± 0.015° |
| β | 75.024 ± 0.013° |
| γ | 71.342 ± 0.013° |
| Cell volume | 1980.6 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1072 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1107 |
| Weighted residual factors for all reflections included in the refinement | 0.1263 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.829 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178889 (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 4/11/18. |
4111851.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4111851.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111851.cif |
| 63463 | 2012-08-01 | cif/ Adding structures of 4111851 via cif-deposit CGI script. |
4111851.cif |
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