Information card for entry 4077931

Structure parameters

• Formula: C26 H28 F12 Fe N10 P2
• Calculated formula: C26 H28 F12 Fe N10 P2
• SMILES: C12N3c4[n](cccc4)[Fe]4=2([N]#CC)(=C2N(C=CN2CCN1C=C3)c1cccc[n]41)[N]#CC.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Synthesis and Characterization of Novel Iron(II) Complexes with Tetradentate Bis(N-heterocyclic carbene)‒Bis(pyridine) (NCCN) Ligands
• Authors of publication: Raba, Andreas; Cokoja, Mirza; Ewald, Stefan; Riener, Korbinian; Herdtweck, Eberhardt; Pöthig, Alexander; Herrmann, Wolfgang A.; Kühn, Fritz E.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2793
• a: 15.7026 ± 0.0006 Å
• b: 16.2632 ± 0.0006 Å
• c: 13.9422 ± 0.0005 Å
• α: 90°
• β: 107.94 ± 0.0017°
• γ: 90°
• Cell volume: 3387.4 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No