Information card for entry 4113657

Structure parameters

• Formula: C43 H62 Cu2 K2 N4 Ni2 O9 S4
• Calculated formula: C43 H62 Cu2 K2 N4 Ni2 O9 S4
• SMILES: [Ni]123[S]4C(C)(C)C(=O)N1c1c(cccc1)N3C(=O)C(C)(C)[S]2[Cu]1[S]2[Ni]35[S]([Cu]14)C(C)(C)C(=O)N5c1c(cccc1)N3C(=O)C2(C)C.[K+].[K+].O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
• Title of publication: Thiolate-Bridged Nickel-Copper Complexes: A Binuclear Model for the Catalytic Site of Acetyl Coenzyme A Synthase?
• Authors of publication: Rangan Krishnan; Janis K. Voo; Charles G. Riordan; Lev Zahkarov; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4422 - 4423
• a: 18.1866 ± 0.0012 Å
• b: 14.585 ± 0.001 Å
• c: 20.3877 ± 0.0014 Å
• α: 90°
• β: 99.295 ± 0.001°
• γ: 90°
• Cell volume: 5336.9 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0337
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No