Information card for entry 4329069

Structure parameters

• Formula: C56 H66 B F24 N4 Ni O2 S2
• Calculated formula: C56 H66 B F24 N4 Ni O2 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: 13.181 ± 0.005 Å
• b: 13.247 ± 0.005 Å
• c: 20.337 ± 0.007 Å
• α: 97.06 ± 0.003°
• β: 107.688 ± 0.005°
• γ: 103.838 ± 0.004°
• Cell volume: 3211 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No