Information card for entry 4113210

Structure parameters

• Formula: C18 H27 F12 Fe2 N7 O P2 S2
• Calculated formula: C18 H27 F12 Fe2 N7 O P2 S2
• SMILES: C([Fe]123(C#[N]C)(C#[N]C)C(=O)[Fe]41(C#[N]C)(C#[N]C)(C#[N]C)[S]2CCC[S]34)#[N]C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C
• 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: 11.926 ± 0.008 Å
• b: 12.433 ± 0.008 Å
• c: 13.286 ± 0.009 Å
• α: 116.384 ± 0.009°
• β: 110.444 ± 0.01°
• γ: 95.077 ± 0.011°
• Cell volume: 1582.4 ± 1.8 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: 0.0653
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No