Information card for entry 4301350

Structure parameters

• Formula: C41 H70 N2 Ni2 S4
• Calculated formula: C41 H70 N2 Ni2 S4
• SMILES: [Ni]123[S]4[Ni]([S]1CC[N]3(CCC[N]2(CC4)CC)CC)(Sc1c(cc(cc1C(C)C)C(C)C)C(C)C)Sc1c(cc(cc1C(C)C)C(C)C)C(C)C
• 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: 11.765 ± 0.004 Å
• b: 24.221 ± 0.008 Å
• c: 15.828 ± 0.006 Å
• α: 90°
• β: 106.781 ± 0.005°
• γ: 90°
• Cell volume: 4318 ± 3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No