Information card for entry 4119418

Structure parameters

• Formula: C57 H51 Fe2 O2 P4 S2
• Calculated formula: C57 H51 Fe2 O2 P4 S2
• Title of publication: Isolation of a Mixed Valence Diiron Hydride: Evidence for a Spectator Hydride in Hydrogen Evolution Catalysis
• Authors of publication: Wenguang Wang; Mark J. Nilges; Thomas B. Rauchfuss; Matthias Stein
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3633 - 3639
• a: 11.7211 ± 0.0013 Å
• b: 11.911 ± 0.0013 Å
• c: 20.406 ± 0.002 Å
• α: 77.712 ± 0.001°
• β: 74.321 ± 0.001°
• γ: 67.388 ± 0.001°
• Cell volume: 2512.9 ± 0.5 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No