Information card for entry 4113161

Structure parameters

• Common name: (Et4N)2[Ni(PhPepS)]
• Formula: C36 H52 N4 Ni O2 S2
• Calculated formula: C36 H52 N4 Ni O2 S2
• Title of publication: Structural Models of the Bimetallic Subunit at the A-Cluster of Acetyl Coenzyme A Synthase/CO Dehydrogenase: Binuclear Sulfur-Bridged Ni-Cu and Ni-Ni Complexes and Their Reactions with CO
• Authors of publication: Todd C. Harrop; Marilyn M. Olmstead; Pradip K. Mascharak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14714 - 14715
• a: 12.6126 ± 0.0009 Å
• b: 19.7239 ± 0.0014 Å
• c: 14.6251 ± 0.001 Å
• α: 90°
• β: 109.9 ± 0.006°
• γ: 90°
• Cell volume: 3421 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.078
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No