Information card for entry 7052763

Structure parameters

• Formula: C20 H26 Cl Fe3 N O9 S
• Calculated formula: C20 H26 Cl Fe3 N O9 S
• SMILES: [Fe]12([Fe]3([Fe]1(S23CCCCl)(C#[O])(C#[O])C#[O])(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: 18.9216 ± 0.0002 Å
• b: 12.3679 ± 0.0002 Å
• c: 23.5577 ± 0.0004 Å
• α: 90°
• β: 92.5182 ± 0.0005°
• γ: 90°
• Cell volume: 5507.66 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No