Information card for entry 4115712

Structure parameters

• Formula: C13 H25 F6 Fe2 O4 P3 S2
• Calculated formula: C13 H25 F6 Fe2 O4 P3 S2
• Title of publication: H/D Exchange Reactions in Dinuclear Iron Thiolates as Activity Assay Models of Fe-H2ase
• Authors of publication: Xuan Zhao; Irene P. Georgakaki; Matthew L. Miller; Jason C. Yarbrough; Marcetta Y. Darensbourg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 9710 - 9711
• a: 13.306 ± 0.0008 Å
• b: 18.0371 ± 0.0011 Å
• c: 20.5305 ± 0.0013 Å
• α: 90°
• β: 104.159 ± 0.001°
• γ: 90°
• Cell volume: 4777.7 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1111
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No