Information card for entry 4318960

Structure parameters

• Formula: C18 H29 Cl2 F12 Fe2 N7 P2 S2
• Calculated formula: C18 H29 Cl2 F12 Fe2 N7 P2 S2
• SMILES: [Fe]12([S](CCC[S]23)[Fe]3(C#[N]C)(C#[N]C)(C#[N]C)C1=NC)(C#[N]C)(C#[N]C)C#[N]C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• 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: 9.984 ± 0.003 Å
• b: 15.877 ± 0.004 Å
• c: 22.094 ± 0.006 Å
• α: 90°
• β: 99.658 ± 0.005°
• γ: 90°
• Cell volume: 3452.6 ± 1.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1649
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No