Information card for entry 4318959

Structure parameters

• Formula: C12 H16 Fe2 N4 O2 S2
• Calculated formula: C12 H16 Fe2 N4 O2 S2
• SMILES: [Fe]12([Fe]3([S]1CC[S]23)(C#[N]C)(C#[N]C)C#[O])(C#[N]C)(C#[N]C)C#[O]
• Title of publication: New Class of Diiron Dithiolates Related to the Fe-Only Hydrogenase Active Site: Synthesis and Characterization of [Fe2(SR)2(CNMe)7]2+
• Authors of publication: Joshua D. Lawrence; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 6193 - 6195
• a: 8.65 ± 0.002 Å
• b: 14.336 ± 0.004 Å
• c: 14.516 ± 0.003 Å
• α: 90°
• β: 97.827 ± 0.005°
• γ: 90°
• Cell volume: 1783.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No