Information card for entry 4122579

Structure parameters

• Formula: C19 H36 Fe2 O4 P2 S2
• Calculated formula: C19 H36 Fe2 O4 P2 S2
• SMILES: C(#[O])[Fe]12(C#[O])([P](C)(C)C)[S]3CC(C[S]1[Fe]23(C#[O])(C#[O])[P](C)(C)C)(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: 12.09 ± 0.002 Å
• b: 13.027 ± 0.002 Å
• c: 16.282 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2564.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No