Information card for entry 7052765

Structure parameters

• Formula: C34 H40 Fe6 Hg N2 O18 S2
• Calculated formula: C34 H40 Fe6 Hg N2 O18 S2
• SMILES: C(#[O])[Fe]123([S]4[Fe]1(C#[O])(C#[O])([Fe]24(C#[O])(C#[O])(C#[O])[Hg]13[Fe]23(C#[O])(C#[O])(C#[O])[S]4[Fe]2(C#[O])(C#[O])(C#[O])[Fe]134(C#[O])(C#[O])C#[O])C#[O])(C#[O])C#[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: 13.0224 ± 0.0002 Å
• b: 8.5294 ± 0.0001 Å
• c: 22.1409 ± 0.0003 Å
• α: 90°
• β: 103.813 ± 0.0009°
• γ: 90°
• Cell volume: 2388.14 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No