Information card for entry 4111850

Structure parameters

• Formula: C32 H56 B2 Fe N4 Na2 O6
• Calculated formula: C32 H56 B2 Fe N4 Na2 O6
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B](C)(C)n1nccc1)[c]1([cH]5[cH]6[cH]7[cH]81)[B](C)(C)n1nccc1.[Na+].[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C
• 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: 15.584 ± 0.003 Å
• b: 32.374 ± 0.004 Å
• c: 15.4767 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7808 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1884
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1917
• 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