Information card for entry 7000990

Structure parameters

• Formula: C15 H8 F3 Fe2 N O6 S2
• Calculated formula: C15 H8 F3 Fe2 N O6 S2
• Title of publication: Fluorophenyl-substituted Fe-only hydrogenases active site ADT models: different electrocatalytic process for proton reduction in HOAc and HBF4/Et2O
• Authors of publication: Wang, Wen-Guang; Wang, Hong-Yan; Si, Gang; Tung, Chen-Ho; Wu, Li-Zhu
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2712 - 2720
• a: 8.118 ± 0.002 Å
• b: 10.938 ± 0.003 Å
• c: 11.434 ± 0.004 Å
• α: 104.1 ± 0.004°
• β: 90.395 ± 0.005°
• γ: 98.663 ± 0.005°
• Cell volume: 972.4 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0414
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No