Information card for entry 2016283

Structure parameters

• Chemical name: Bis(μ~4~-butane-1,4-dithiolato)bis[hexacarbonyldiiron(II)(Fe—Fe)]
• Formula: C20 H16 Fe4 O12 S4
• Calculated formula: C20 H16 Fe4 O12 S4
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S]3[Fe]2(C#[O])(C#[O])(C#[O])[S]1CCCC[S]1[Fe]2(C#[O])(C#[O])(C#[O])[S](CCCC3)[Fe]12(C#[O])(C#[O])C#[O]
• Title of publication: Bis(μ~4~-butane-1,4-dithiolato)bis[hexacarbonyldiiron(II)(<i>Fe</i>—<i>Fe</i>)]
• Authors of publication: Zhang, Yue; Si, You-Tao; Hu, Ming-Qiang; Chen, Chang-Neng; Liu, Qiu-Tian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m499 - m500
• a: 7.765 ± 0.004 Å
• b: 9.712 ± 0.005 Å
• c: 11.036 ± 0.006 Å
• α: 82.445 ± 0.017°
• β: 74.035 ± 0.017°
• γ: 69.718 ± 0.016°
• Cell volume: 750 ± 0.7 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.054
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes