Information card for entry 4113964

Structure parameters

• Formula: C25 H53 Cu N3 Ni O2 P S2
• Calculated formula: C25 H53 Cu N3 Ni O2 P S2
• SMILES: C1CC(=O)N2CCN3C(=O)CC[S]4[Cu]5([Ni]234[S]15)[P](C(C)C)(C(C)C)C(C)C.C(C)[N+](CC)(CC)CC
• 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: 7.9606 ± 0.0018 Å
• b: 9.922 ± 0.002 Å
• c: 20.38 ± 0.005 Å
• α: 97.257 ± 0.004°
• β: 95.754 ± 0.004°
• γ: 96.484 ± 0.004°
• Cell volume: 1575.9 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No