Information card for entry 4087921

Structure parameters

• Formula: C26 H26 F12 Fe N8 P2
• Calculated formula: C26 H26 F12 Fe N8 P2
• SMILES: [Fe]123([n]4c(CN5C=3N(C=C5)Cc3[n]1c(ccc3)c1[n]2cccc1)cccc4)([N]#CC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: NHC Versus Pyridine: How “Teeth” Change the Redox Behavior of Iron(II) Complexes
• Authors of publication: Weiss, Daniel T.; Anneser, Markus R.; Haslinger, Stefan; Pöthig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kühn, Fritz E.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 20
• Pages of publication: 5155
• a: 11.8824 ± 0.0002 Å
• b: 12.0225 ± 0.0002 Å
• c: 12.7153 ± 0.0002 Å
• α: 78.107 ± 0.001°
• β: 89.041 ± 0.001°
• γ: 63.764 ± 0.001°
• Cell volume: 1588.62 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0374
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No