Information card for entry 4316050

Structure parameters

• Formula: C34 H44 Cl8 F6 Fe4 N2 O18 S6
• Calculated formula: C34 H44 Cl8 F6 Fe4 N2 O18 S6
• 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: 13.85 ± 0.0007 Å
• b: 15.4903 ± 0.0008 Å
• c: 16.5784 ± 0.0009 Å
• α: 103.572 ± 0.001°
• β: 95.571 ± 0.001°
• γ: 95.879 ± 0.001°
• Cell volume: 3412.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1504
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2644
• Weighted residual factors for all reflections included in the refinement: 0.3064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No