Information card for entry 4125809

Structure parameters

• Formula: C51 H76 Fe2 O8 P4
• Calculated formula: C51 H76 Fe2 O8 P4
• Title of publication: The Ferraquinone-Ferrahydroquinone Couple: Combining Quinonic and Metal-Based Reactivity.
• Authors of publication: Dauth, Alexander; Gellrich, Urs; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 7
• Pages of publication: 2799 - 2807
• a: 14.8666 ± 0.0016 Å
• b: 12.0744 ± 0.0013 Å
• c: 16.2967 ± 0.0018 Å
• α: 90°
• β: 117.105 ± 0.005°
• γ: 90°
• Cell volume: 2604.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0381
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No