Information card for entry 4115711

Structure parameters

• Formula: C13 H24 Fe2 O4 P2 S2
• Calculated formula: C12.93 H18 Fe2 O4 P2 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: 17.0995 ± 0.0015 Å
• b: 10.184 ± 0.0009 Å
• c: 11.995 ± 0.0011 Å
• α: 90°
• β: 98.686 ± 0.002°
• γ: 90°
• Cell volume: 2064.9 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No