Information card for entry 4125808

Structure parameters

• Formula: C22 H33 Br3 Fe O3 P2
• Calculated formula: C22 H33 Br3 Fe O3 P2
• 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: 9.5234 ± 0.0003 Å
• b: 11.7435 ± 0.0003 Å
• c: 12.329 ± 0.0004 Å
• α: 82.598 ± 0.002°
• β: 82.607 ± 0.002°
• γ: 69.849 ± 0.001°
• Cell volume: 1278.39 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No