Information card for entry 4122586

Structure parameters

• Formula: C15 H18 Fe2 O6 S2
• Calculated formula: C15 H18 Fe2 O6 S2
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S]3CC(C[S]1[Fe]23(C#[O])(C#[O])C#[O])(C(C)C)C(C)C
• 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: 7.792 ± 0.002 Å
• b: 11.571 ± 0.003 Å
• c: 11.826 ± 0.002 Å
• α: 116.222 ± 0.013°
• β: 101.17 ± 0.017°
• γ: 95.179 ± 0.018°
• Cell volume: 919.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No