Information card for entry 4111855

Structure parameters

• Formula: C36 H58 B2 Fe K2 N4 O4
• Calculated formula: C36 H58 B2 Fe K2 N4 O4
• 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.[K]([O]1CCCC1)[O]1CCCC1.[K]([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: 11.0876 ± 0.0019 Å
• b: 14.624 ± 0.003 Å
• c: 12.7422 ± 0.0018 Å
• α: 90°
• β: 99.159 ± 0.013°
• γ: 90°
• Cell volume: 2039.7 ± 0.6 ų
• 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: 0.1495
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No