Information card for entry 2238067

Structure parameters

• Chemical name: [μ-3-(Methylsulfanyl)benzene-1,2-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']bis[tricarbonyliron(I)]
• Formula: C13 H6 Fe2 O6 S3
• Calculated formula: C13 H6 Fe2 O6 S3
• SMILES: [Fe]12([Fe]3([S]1c1c([S]23)c(SC)ccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: [μ-3-(Methylsulfanyl)benzene-1,2-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>']bis[tricarbonyliron(I)]
• Authors of publication: Yang, Yong; Wang, Ning; Chen, Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: m269 - m270
• a: 16.531 ± 0.017 Å
• b: 7.975 ± 0.008 Å
• c: 13.047 ± 0.013 Å
• α: 90°
• β: 92.055 ± 0.013°
• γ: 90°
• Cell volume: 1719 ± 3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes