Information card for entry 7222387

Structure parameters

• Formula: C41 H35 F12 Fe N9 O3 P2
• Calculated formula: C41 H35 F12 Fe N9 O3 P2
• SMILES: [Fe]12([n]3c(N4C=1N(C=C4)CN1C=2N(C=C1)c1ncccc1)cccc3)(C#[N]c1ccc(OC)cc1)(C#[N]c1ccc(OC)cc1)C#[N]c1ccc(OC)cc1.[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: 8.0891 ± 0.0001 Å
• b: 21.862 ± 0.0003 Å
• c: 24.941 ± 0.0003 Å
• α: 90°
• β: 96.721 ± 0.001°
• γ: 90°
• Cell volume: 4380.35 ± 0.1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No