Information card for entry 7028209

Structure parameters

• Formula: C40 H42 Fe2 Mo2 N10 O8
• Calculated formula: C40 H42 Fe2 Mo2 N10 O8
• SMILES: C1c2cccc[n]2[Fe]234([N]1(Cc1cccc[n]21)Cc1[n]3cccc1)O[Mo](=O)(O[Fe]123([N](Cc5cccc[n]15)(Cc1cccc[n]21)Cc1[n]3cccc1)O[Mo](=O)(O4)=O)=O.N#CC.N#CC
• 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: 8.2347 ± 0.0004 Å
• b: 10.7794 ± 0.0006 Å
• c: 11.9562 ± 0.0006 Å
• α: 88.958 ± 0.004°
• β: 86.074 ± 0.004°
• γ: 89.14 ± 0.005°
• Cell volume: 1058.53 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No