Information card for entry 4113658

Structure parameters

• Formula: C32 H62 B Cu N2 Ni S5
• Calculated formula: C32 H62 B Cu N2 Ni S5
• SMILES: [Ni]123[S]4[Cu]5([S]1CC[N]3(CCC[N]2(CC4)CC)CC)[S](C[B](C[S]5C(C)(C)C)(CSC(C)(C)C)c1ccccc1)C(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: 12.201 ± 0.0011 Å
• b: 13.55 ± 0.0012 Å
• c: 13.9605 ± 0.0013 Å
• α: 98.423 ± 0.002°
• β: 111.255 ± 0.001°
• γ: 110.379 ± 0.002°
• Cell volume: 1915.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No