Information card for entry 4085437

Structure parameters

• Formula: C52 H96 Al2 Fe Li2 N2 O2
• Calculated formula: C52 H96 Al2 Fe Li2 N2 O2
• SMILES: [Al](CC(C)C)(CC(C)C)([c]123[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]24([Al]([N]5([Li]4[O]4CCCC4)C(CCCC5(C)C)(C)C)(CC(C)C)CC(C)C)[cH]1[cH]9[cH]7[cH]82)[N]1([Li]3[O]2CCCC2)C(CCCC1(C)C)(C)C
• Title of publication: Structurally Defined Zincated and Aluminated Complexes of Ferrocene Made by Alkali-Metal Synergistic Syntheses
• Authors of publication: Clegg, William; Crosbie, Elaine; Dale-Black, Sophie H.; Hevia, Eva; Honeyman, Gordon W.; Kennedy, Alan R.; Mulvey, Robert E.; Ramsay, Donna L.; Robertson, Stuart D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2580
• a: 16.3217 ± 0.0008 Å
• b: 14.7125 ± 0.0004 Å
• c: 22.5707 ± 0.0012 Å
• α: 90°
• β: 98.785 ± 0.01°
• γ: 90°
• Cell volume: 5356.4 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No