Information card for entry 4342958

Structure parameters

• Formula: C24 H40 F12 Fe N8 O4 P2 S4
• Calculated formula: C24 H40 F12 Fe N8 O4 P2 S4
• SMILES: [P](F)(F)(F)(F)(F)[F-].S(C)(C)=O.[Fe]123(=C4N5C=CN4CN4C=2N(C=C4)CN2C=1N(C=C2)CN1C=3N(C=C1)C5)([S](C)(=O)C)[S](C)(=O)C.[P](F)(F)(F)(F)(F)[F-].O=S(C)C
• Title of publication: Synthesis and Characterization of an Iron Complex Bearing a Cyclic Tetra-N-heterocyclic Carbene Ligand: An Artifical Heme Analogue?
• Authors of publication: Anneser, Markus R.; Haslinger, Stefan; Pöthig, Alexander; Cokoja, Mirza; Basset, Jean-Marie; Kühn, Fritz E
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Pages of publication: 150406075245005
• a: 11.7373 ± 0.0003 Å
• b: 12.8339 ± 0.0003 Å
• c: 13.1353 ± 0.0003 Å
• α: 90°
• β: 107.631 ± 0.001°
• γ: 90°
• Cell volume: 1885.7 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No