Information card for entry 4316049

Structure parameters

• Formula: C62 H66 B2 Cl4 F8 Fe4 N2 O10 P2 S4
• Calculated formula: C62 H66 B2 Cl4 F8 Fe4 N2 O10 P2 S4
• 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: 10.7633 ± 0.0004 Å
• b: 11.7819 ± 0.0004 Å
• c: 15.1442 ± 0.0006 Å
• α: 81.052 ± 0.003°
• β: 72.52 ± 0.002°
• γ: 85.889 ± 0.002°
• Cell volume: 1808.86 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No