Information card for entry 4072887

Structure parameters

• Formula: C52 H68 B Fe2 Li O9
• Calculated formula: C52 H68 B Fe2 Li O9
• SMILES: [B]([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)([c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]6[cH]7[cH]8[cH]91)(c1ccccc1)c1ccccc1.[Li]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1.O1CCCC1
• Title of publication: Experimental Assessment of the Relative Affinities of Benzene and Ferrocene toward the Li+Cation
• Authors of publication: Kaufmann, Linda; Vitze, Hannes; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1771
• a: 12.4841 ± 0.0009 Å
• b: 12.6561 ± 0.001 Å
• c: 15.5274 ± 0.0014 Å
• α: 86.595 ± 0.007°
• β: 82.632 ± 0.007°
• γ: 87.525 ± 0.006°
• Cell volume: 2427.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1113
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1327
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No