Information card for entry 4113209

Structure parameters

• Formula: C68 H119 F24 Fe4 N13 O2 P4 S4
• Calculated formula: C68 H119 F24 Fe4 N13 O2 P4 S4
• Title of publication: [Fe2(SR)2(μ-CO)(CNMe)6]2+ and Analogues: A New Class of Diiron Dithiolates as Structural Models for the Hox Air State of the Fe-Only Hydrogenase
• Authors of publication: Christine A. Boyke; Thomas B. Rauchfuss; Scott R. Wilson; Marie-Madeleine Rohmer; Marc Bénard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 15151 - 15160
• a: 14.343 ± 0.008 Å
• b: 14.66 ± 0.009 Å
• c: 14.927 ± 0.009 Å
• α: 85.149 ± 0.01°
• β: 63.442 ± 0.009°
• γ: 69.038 ± 0.009°
• Cell volume: 2611 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No