Information card for entry 4122589

Structure parameters

• Formula: C16 H23 F6 Fe2 O4 P3 S2
• Calculated formula: C16 H23 F6 Fe2 O4 P3 S2
• Title of publication: Electronic control of the protonation rates of Fe-Fe bonds.
• Authors of publication: Jablonskytė, Aušra; Webster, Lee R.; Simmons, Trevor R.; Wright, Joseph A.; Pickett, Christopher J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 37
• Pages of publication: 13038 - 13044
• a: 12.6554 ± 0.0004 Å
• b: 7.6882 ± 0.0002 Å
• c: 26.4703 ± 0.0018 Å
• α: 90°
• β: 97.944 ± 0.007°
• γ: 90°
• Cell volume: 2550.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No