Information card for entry 4113965

Structure parameters

• Formula: C24 H52 N4 Ni O2 S2
• Calculated formula: C24 H52 N4 Ni O2 S2
• SMILES: C1CC(=O)N2CCN3[Ni]2(S1)SCCC3=O.C(C)[N+](CC)(CC)CC.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: 16.743 ± 0.006 Å
• b: 9.407 ± 0.004 Å
• c: 19.014 ± 0.007 Å
• α: 90°
• β: 108.521 ± 0.006°
• γ: 90°
• Cell volume: 2839.6 ± 1.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No