Information card for entry 2206075

Structure parameters

• Chemical name: Hexacarbonylhexakis(μ-3,4-dimethylbenzenethiolato)triiron(II)
• Formula: C54 H54 Fe3 O6 S6
• Calculated formula: C54 H54 Fe3 O6 S6
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S](c3cc(c(cc3)C)C)[Fe]34([S]1c1cc(c(cc1)C)C)([S]2c1cc(c(cc1)C)C)[S](c1cc(c(cc1)C)C)[Fe](C#[O])(C#[O])(C#[O])([S]3c1cc(c(cc1)C)C)[S]4c1cc(c(cc1)C)C
• Title of publication: Hexacarbonylhexakis(μ-3,4-dimethylbenzenethiolato)triiron(II)
• Authors of publication: Hu, Mingqiang; Ma, Chengbing; Chen, Changneng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: m1045 - m1047
• a: 40.0008 ± 0.0012 Å
• b: 40.0008 ± 0.0012 Å
• c: 12.093 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16757.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No