Information card for entry 4301347

Structure parameters

• Formula: C22 H48 Br4 N4 Ni4 S4
• Calculated formula: C22 H48 Br4 N4 Ni4 S4
• Title of publication: Structural Models for the Active Site of Acetyl-CoA Synthase: Synthesis of Dinuclear Nickel Complexes Having Thiolate, Isocyanide, and Thiourea on the NipSite
• Authors of publication: Mikinao Ito; Mai Kotera; Yumei Song; Tsuyoshi Matsumoto; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1250 - 1256
• a: 10.7952 ± 0.0016 Å
• b: 11.1407 ± 0.0018 Å
• c: 15.375 ± 0.002 Å
• α: 105.919 ± 0.0019°
• β: 93.8777 ± 0.0015°
• γ: 98.975 ± 0.002°
• Cell volume: 1744.5 ± 0.4 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No