Information card for entry 7052766

Structure parameters

• Formula: C34 H40 Fe6 Hg2 I2 N2 O18 S2
• Calculated formula: C34 H40 Fe6 Hg2 I2 N2 O18 S2
• SMILES: C([Fe]123(C#[O])(C#[O])[S]4[Fe]1(C#[O])(C#[O])(C#[O])([Fe]24(C#[O])(C#[O])C#[O])[Hg]13[I][Hg]2([I]1)[Fe]13(C#[O])(C#[O])(C#[O])[S]4[Fe]21(C#[O])(C#[O])(C#[O])[Fe]34(C#[O])(C#[O])C#[O])#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Reactions of the μ3-sulfido triiron cluster [SFe3(CO)9]2− with functionalized organic halides and mercury salts: selective reactivity, electrochemistry, and theoretical calculations
• Authors of publication: Miu, Chia-Yeh; Chi, Hsin-Hung; Chen, Szu-Wei; Cherng, Jiann-Jang; Hsu, Miao-Hsing; Huang, Yu-Xin; Shieh, Minghuey
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 2442
• a: 9.3653 ± 0.0002 Å
• b: 11.1757 ± 0.0002 Å
• c: 13.0749 ± 0.0002 Å
• α: 91.087 ± 0.001°
• β: 94.62 ± 0.001°
• γ: 103.512 ± 0.001°
• Cell volume: 1325.26 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No