Information card for entry 2239262

Structure parameters

• Chemical name: Heptacarbonylbis(μ-propane-1,3-\ dithiolato)triiron(I,II)(2 <i>Fe</i>—<i>Fe</i>)
• Formula: C13 H12 Fe3 O7 S4
• Calculated formula: C13 H12 Fe3 O7 S4
• SMILES: [Fe]12([Fe]345([Fe]6([S]5CCC[S]36)(C#[O])(C#[O])C#[O])([S]1CCC[S]24)C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Heptacarbonylbis(μ-propane-1,3-dithiolato)triiron(I,II)(2 <i>Fe</i>—<i>Fe</i>)
• Authors of publication: Hu, Mingqiang; Ma, Chengbing; Wen, Huimin; Cui, Honghua; Chen, Changneng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: m124
• a: 10.251 ± 0.003 Å
• b: 12.838 ± 0.004 Å
• c: 30.915 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4068 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0577
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes