Information card for entry 4318962

Structure parameters

• Formula: C16 H20 F6 Fe N5 P S
• Calculated formula: C16 H20 F6 Fe N5 P S
• 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: 15.693 ± 0.002 Å
• b: 8.5297 ± 0.0013 Å
• c: 16.626 ± 0.003 Å
• α: 90°
• β: 99.717 ± 0.003°
• γ: 90°
• Cell volume: 2193.6 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No