Information card for entry 4315810

Structure parameters

• Formula: C14 H24 Fe I N4
• Calculated formula: C14 H24 Fe I N4
• SMILES: C1C[N]2=C(C(C)=[N]3[Fe]42(I)[N](C1)=C(C(C)=[N]4CCC3)C)C
• Title of publication: Influence of the Redox Active Ligand on the Reactivity and Electronic Structure of a Series of Fe(TIM) Complexes
• Authors of publication: Corinna R. Hess; Thomas Weyhermüller; Eckhard Bill; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 5686 - 5700
• a: 9.9374 ± 0.0008 Å
• b: 14.8792 ± 0.0013 Å
• c: 10.7044 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No