Information card for entry 4316047

Structure parameters

• Formula: C60 H60 Fe4 N2 O10 P2 S4
• Calculated formula: C60 H60 Fe4 N2 O10 P2 S4
• SMILES: C(#[O])[Fe]12(C#[O])(C#[O])[S]3CCN(CC[S]4[Fe]5(C#[O])(C#[O])(C#[O])[S](CCN(CC[S]1[Fe]23(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)CCC)[Fe]45(C#[O])(C#[O])[P](c1ccccc1)(c1ccccc1)c1ccccc1)CCC
• 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: 10.3639 ± 0.0003 Å
• b: 13.0529 ± 0.0003 Å
• c: 13.5951 ± 0.0003 Å
• α: 112.615 ± 0.0014°
• β: 108.424 ± 0.0014°
• γ: 92.4634 ± 0.0014°
• Cell volume: 1582.02 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No