Information card for entry 4329078

Structure parameters

• Formula: C96 H92 B2 F48 N4 Ni O4 S2
• Calculated formula: C96 H92 B2 F48 N4 Ni O4 S2
• Title of publication: Model Studies of Methyl CoM Reductase: Methane Formation via CH3-S Bond Cleavage of Ni(I) Tetraazacyclic Complexes Having Intramolecular Methyl Sulfide Pendants
• Authors of publication: Jun-ichi Nishigaki; Tsuyoshi Matsumoto; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5173 - 5187
• a: 12.3465 ± 0.0015 Å
• b: 13.325 ± 0.0015 Å
• c: 17.4185 ± 0.0018 Å
• α: 71.676 ± 0.005°
• β: 70.96 ± 0.004°
• γ: 86.426 ± 0.006°
• Cell volume: 2568.9 ± 0.5 ų
• Cell temperature: 123.1 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.2392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No