Information card for entry 4111851

Structure parameters

• 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 ų
• 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