Information card for entry 4111849

Structure parameters

• Formula: C28 H46 B2 Fe Li2 N4 O4
• Calculated formula: C28 H46 B2 Fe Li2 N4 O4
• 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: 15.721 ± 0.005 Å
• b: 16.515 ± 0.006 Å
• c: 21.159 ± 0.007 Å
• α: 84.86 ± 0.03°
• β: 83.56 ± 0.03°
• γ: 65.71 ± 0.03°
• Cell volume: 4970 ± 3 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: 0.3584
• Residual factor for significantly intense reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.264
• Weighted residual factors for all reflections included in the refinement: 0.3683
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No