Information card for entry 7219241

Structure parameters

• Formula: C20 H62 Al3 Fe2 Li N4 O2
• Calculated formula: C20 H62 Al3 Fe2 Li N4 O2
• SMILES: [Fe]123456([AlH]78([Fe]9%10%11([AlH]%12([H][Li]([H][AlH]1([H]%12)([H]5)[H]6)([O]1CCCC1)[O]1CCCC1)([H]%10)[H]%11)([N](C)(CC[N]9(C)C)C)([H]7)[H]8)([H]3)[H]4)[N](C)(CC[N]2(C)C)C
• Title of publication: Iron-catalyzed olefin hydrogenation at 1 bar H2with a FeCl3‒LiAlH4catalyst
• Authors of publication: Gieshoff, Tim N.; Villa, Matteo; Welther, Alice; Plois, Markus; Chakraborty, Uttam; Wolf, Robert; Jacobi von Wangelin, Axel
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 1408
• a: 15.4965 ± 0.0007 Å
• b: 16.8579 ± 0.0007 Å
• c: 12.6159 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3295.8 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No