Information card for entry 4316045

Structure parameters

• Formula: C26 H30 Fe4 N2 O12 S4
• Calculated formula: C26 H30 Fe4 N2 O12 S4
• SMILES: C(#[O])[Fe]12(C#[O])([S]3CCN(CCC)CC[S]4[Fe]5(C#[O])(C#[O])(C#[O])[S](CCN(CC[S]2[Fe]13(C#[O])(C#[O])C#[O])CCC)[Fe]45(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: 8.2708 ± 0.0003 Å
• b: 11.3863 ± 0.0004 Å
• c: 19.0016 ± 0.0007 Å
• α: 90°
• β: 93.638 ± 0.001°
• γ: 90°
• Cell volume: 1785.85 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0321
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No