Information card for entry 4122587

Structure parameters

• Formula: C10 H13 Fe2 O5 P S2
• Calculated formula: C10 H13 Fe2 O5 P S2
• SMILES: C([Fe]12(C#[O])(C#[O])[Fe]3(C#[O])(C#[O])([P](C)(C)C)[S]1CC[S]23)#[O]
• 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: 8.4937 ± 0.0005 Å
• b: 9.4901 ± 0.0005 Å
• c: 11.7656 ± 0.0006 Å
• α: 101.03 ± 0.004°
• β: 104.003 ± 0.005°
• γ: 113.074 ± 0.005°
• Cell volume: 801.9 ± 0.09 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No