Information card for entry 4077933

Structure parameters

• Formula: C22 H21 F12 Fe N7 O P2
• Calculated formula: C22 H21 F12 Fe N7 O P2
• SMILES: [Fe]123([n]4c(N5C=2N(C=C5)CCCN2C=3N(C=C2)c2[n]1cccc2)cccc4)([N]#CC)C#[O].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 11.5615 ± 0.0002 Å
• b: 12.491 ± 0.0003 Å
• c: 13.2661 ± 0.0003 Å
• α: 87.9783 ± 0.0008°
• β: 76.8642 ± 0.0008°
• γ: 63.4836 ± 0.0007°
• Cell volume: 1664.61 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No