Information card for entry 4113962

Structure parameters

• Formula: C24 H52 B2 Cu2 F8 N4 Ni2 S4
• Calculated formula: C24 H52 B2 Cu2 F8 N4 Ni2 S4
• Title of publication: Structural Analogues of the Bimetallic Reaction Center in Acetyl CoA Synthase: A Ni-Ni Model with Bound CO
• Authors of publication: Rachel C. Linck; Cameron W. Spahn; Thomas B. Rauchfuss; Scott R. Wilson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 8700 - 8701
• a: 15.495 ± 0.007 Å
• b: 12.092 ± 0.006 Å
• c: 20.25 ± 0.01 Å
• α: 90°
• β: 102.751 ± 0.008°
• γ: 90°
• Cell volume: 3701 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No