Information card for entry 4077981

Structure parameters

• Formula: C6 Fe2 O6 S2
• Calculated formula: C6 Fe2 O6 S2
• SMILES: [Fe]12([Fe]3([S]1[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: QTAIM View of Metal‒Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters
• Authors of publication: Farrugia, Louis J.; Evans, Cameron; Senn, Hans Martin; Hänninen, Mikko M.; Sillanpää, Reijo
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2559
• a: 6.5377 ± 0.0003 Å
• b: 7.7434 ± 0.0003 Å
• c: 11.4131 ± 0.0005 Å
• α: 83.868 ± 0.002°
• β: 75.662 ± 0.002°
• γ: 78.727 ± 0.002°
• Cell volume: 547.94 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0209
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No