Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4111853
Preview
| Coordinates | 4111853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H56 B2 Cs2 Fe N4 O6 |
|---|---|
| Calculated formula | C32 H56 B2 Cs2 Fe N4 O6 |
| SMILES | [B](C)(C)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)[B](C)(C)n1cccn1)n1cccn1.COCCOC.COCCOC.[Cs+].[Cs+].COCCOC |
| 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 | 9.8708 ± 0.0012 Å |
| b | 24.313 ± 0.003 Å |
| c | 17.594 ± 0.002 Å |
| α | 90° |
| β | 103.18 ± 0.01° |
| γ | 90° |
| Cell volume | 4111.1 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0692 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0582 |
| Weighted residual factors for all reflections included in the refinement | 0.0638 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.815 |
| 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. |
4111853.cif |
| 132087 | 2015-02-19 | cif/ (antanas@koala.ibt.lt) Replacing '_chemical_name_systematic' tag values consisting ';' with '?'. |
4111853.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4111853.cif |
| 63465 | 2012-08-01 | cif/ Adding structures of 4111853 via cif-deposit CGI script. |
4111853.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.