Information card for entry 7052762

Structure parameters

• Formula: C20 H25 Fe3 N O11 S
• Calculated formula: C20 H25 Fe3 N O11 S
• SMILES: [Fe]12([Fe]34([Fe]1([S]23)(C4=O)(C#[O])(C#[O])CC(=O)OC)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].[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: 9.4943 ± 0.0009 Å
• b: 10.791 ± 0.006 Å
• c: 13.2079 ± 0.0017 Å
• α: 89.92 ± 0.03°
• β: 88.507 ± 0.009°
• γ: 86.83 ± 0.02°
• Cell volume: 1350.7 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No