Information card for entry 4122580

Structure parameters

• Formula: C12 H23 F6 Fe2 O5 P3 S2
• Calculated formula: C12 H23 F6 Fe2 O5 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: 20.79 ± 0.02 Å
• b: 8.4769 ± 0.001 Å
• c: 13.848 ± 0.016 Å
• α: 90°
• β: 106.854 ± 0.019°
• γ: 90°
• Cell volume: 2336 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0918
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No