Information card for entry 4301351

Structure parameters

• Formula: C24 H44 Cl2 F6 N4 Ni2 O6 S4
• Calculated formula: C24 H44 Cl2 F6 N4 Ni2 O6 S4
• SMILES: [Ni]1234[Ni]5([S]1CC[N]3(CCC[N]4(CC[S]25)CC)CC)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.ClCCl.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.7723 ± 0.0016 Å
• b: 19.147 ± 0.004 Å
• c: 22.968 ± 0.004 Å
• α: 90°
• β: 93.405 ± 0.0019°
• γ: 90°
• Cell volume: 3851 ± 1.3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 8
• 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: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No