Information card for entry 4301352

Structure parameters

• Formula: C23 H48 F6 N6 Ni2 O6 S6
• Calculated formula: C23 H48 F6 N6 Ni2 O6 S6
• 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: 12.3351 ± 0.0001 Å
• b: 12.5861 ± 0.0001 Å
• c: 14.0789 ± 0.0001 Å
• α: 69.447 ± 0.006°
• β: 82.509 ± 0.007°
• γ: 68.182 ± 0.007°
• Cell volume: 1900.03 ± 0.12 ų
• Cell temperature: 173.1 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 significantly intense reflections: 0.0304
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No