Information card for entry 7028210

Structure parameters

• Formula: C38 H36 F6 Fe2 Mo N8 O11 S2
• Calculated formula: C38 H36 F6 Fe2 Mo N8 O11 S2
• SMILES: C1c2cccc[n]2[Fe]234([N]1(Cc1cccc[n]21)Cc1cccc[n]31)O[Fe]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1cccc[n]31)O[Mo](O4)(=O)=O.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Iron-molybdenum-oxo complexes as initiators for olefin autoxidation with O2.
• Authors of publication: Falkenhagen, Jan P.; Limberg, Christian; Demeshko, Serhiy; Horn, Sebastian; Haumann, Michael; Braun, Beatrice; Mebs, Stefan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 2
• Pages of publication: 806 - 816
• a: 10.0539 ± 0.0004 Å
• b: 14.1854 ± 0.0005 Å
• c: 16.1221 ± 0.0007 Å
• α: 84.611 ± 0.003°
• β: 78.11 ± 0.003°
• γ: 78.873 ± 0.003°
• Cell volume: 2204.17 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No