Information card for entry 4342960

Structure parameters

• Formula: C18 H19 F12 Fe N10 O P2
• Calculated formula: C18 H19 F12 Fe N10 O P2
• SMILES: [Fe]123(N=O)=C4N5C=CN4CN4C=1N(C=C4)CN1C=2N(C=C1)CN1C=3N(C=C1)C5.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 8.326 ± 0.0002 Å
• b: 22.108 ± 0.0005 Å
• c: 14.6258 ± 0.0003 Å
• α: 90°
• β: 98.08 ± 0.001°
• γ: 90°
• Cell volume: 2665.46 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.104
• 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