Information card for entry 4315808

Structure parameters

• Formula: C14 H24 Cl F6 N4 P Zn
• Calculated formula: C14 H24 Cl F6 N4 P Zn
• SMILES: C1CC[N]2[Zn]34([N]1=C(C(C)=[N]4CCC[N]3=C(C=2C)C)C)Cl.[P](F)(F)(F)(F)(F)[F-]
• 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: 9.0688 ± 0.0006 Å
• b: 9.0688 ± 0.0006 Å
• c: 24.056 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1978.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No