Information card for entry 4329075

Structure parameters

• Formula: C20 H37.5 F3.5 N4 Ni O3 S3
• Calculated formula: C20 H37 F3.5 N4 Ni O3 S3
• 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: 8.6154 ± 0.0014 Å
• b: 12.5521 ± 0.0015 Å
• c: 14.1876 ± 0.0017 Å
• α: 113.522 ± 0.007°
• β: 101.034 ± 0.008°
• γ: 98.78 ± 0.01°
• Cell volume: 1335.3 ± 0.3 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173 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: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No