Information card for entry 4346430

Structure parameters

• Formula: C52 H66 F12 Fe2 N18 O14 S6
• Calculated formula: C52 H66 F12 Fe2 N18 O14 S6
• SMILES: C12N3C=CN1CN1C4N(C=C1)CCN1C5N(C=C1)CN1C(N(C=C1)CC3)=[Fe]=2=4=5([N]#CC)SS[Fe]123(=C4N5C=CN4CN4C=1N(C=C4)CCN1C=2N(C=C1)CN1C=3N(C=C1)CC5)[N]#CC.FC(S(=O)(=O)[O-])(F)F.FC(F)(F)S(=O)(=O)[O-].O(CC)CC.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O(CC)CC
• Title of publication: A trans-1,2 End-On Disulfide-Bridged Iron-Tetracarbene Dimer and Its Electronic Structure.
• Authors of publication: Meyer, Steffen; Krahe, Oliver; Kupper, Claudia; Klawitter, Iris; Demeshko, Serhiy; Bill, Eckhard; Neese, Frank; Meyer, Franc
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 9770 - 9776
• a: 11.2903 ± 0.001 Å
• b: 12.697 ± 0.0011 Å
• c: 13.2039 ± 0.0012 Å
• α: 78.369 ± 0.007°
• β: 84.379 ± 0.007°
• γ: 71.91 ± 0.007°
• Cell volume: 1761 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 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: 0.1342
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1738
• Weighted residual factors for all reflections included in the refinement: 0.2036
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No