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Information card for entry 4111856
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4111856.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H58 B2 Fe N4 O4 Rb2 |
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Calculated formula | C36 H58 B2 Fe N4 O4 Rb2 |
SMILES | [B](C)(C)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)[B](C)(C)n1cccn1)n1cccn1.[Rb]([O]1CCCC1)[O]1CCCC1.[Rb]([O]1CCCC1)[O]1CCCC1 |
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 | 11.309 ± 0.003 Å |
b | 15.248 ± 0.005 Å |
c | 12.259 ± 0.004 Å |
α | 90° |
β | 96.13 ± 0.03° |
γ | 90° |
Cell volume | 2101.9 ± 1.1 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.2266 |
Residual factor for significantly intense reflections | 0.0978 |
Weighted residual factors for significantly intense reflections | 0.1932 |
Weighted residual factors for all reflections included in the refinement | 0.2475 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.965 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4111856.html
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Users of the data should acknowledge the original authors of the
structural data.