Information card for entry 7222386

Structure parameters

• Formula: C27 H24 F12 Fe N8 P2
• Calculated formula: C27 H24 F12 Fe N8 P2
• SMILES: [Fe]123([n]4c(N5C=2N(C=C5)CN2C=3N(C=C2)c2[n]1cccc2)cccc4)([N]#CC)C#[N]Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Isocyanide Substitution Reactions at the Trans Labile Sites of an Iron(II) N-Heterocyclic Carbene Complex
• Authors of publication: Haslinger, Stefan; Lindhorst, Anja Cosima; Kück, Jens Wilhelm; Cokoja, Mirza; Pöthig, Alexander; Kühn, Fritz Elmar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.0698 ± 0.0005 Å
• b: 10.1378 ± 0.0007 Å
• c: 19.536 ± 0.0013 Å
• α: 98.549 ± 0.003°
• β: 101.122 ± 0.003°
• γ: 100.397 ± 0.003°
• Cell volume: 1514.35 ± 0.18 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: 0.0526
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1029
• 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