Information card for entry 4113963

Structure parameters

• Formula: C47 H70 B Cu N3 Ni P S2
• Calculated formula: C47 H70 B Cu N3 Ni P S2
• 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: 17.858 ± 0.004 Å
• b: 10.954 ± 0.002 Å
• c: 24.49 ± 0.005 Å
• α: 90°
• β: 91.969 ± 0.004°
• γ: 90°
• Cell volume: 4787.8 ± 1.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No