Information card for entry 4316051

Structure parameters

• Formula: C22 H20 Fe4 O12 S4
• Calculated formula: C22 H20 Fe4 O12 S4
• SMILES: [Fe]12([Fe]3([S]1CCCCC[S]1[Fe]4([Fe]1([S]4CCCCC[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Secondary Coordination Sphere Interactions within the Biomimetic Iron Azadithiolate Complexes Related to Fe-Only Hydrogenase: Dynamic Measure of Electron Density about the Fe Sites
• Authors of publication: Yu-Chiao Liu; Ling-Kuang Tu; Tao-Hung Yen; Gene-Hsiang Lee; Shu-Ting Yang; Ming-Hsi Chiang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6409 - 6420
• a: 16.1018 ± 0.0003 Å
• b: 7.9797 ± 0.0001 Å
• c: 24.1348 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3101.02 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No