Information card for entry 4329074

Structure parameters

• Formula: C18 H36 F6 N4 Ni O6 S4
• Calculated formula: C18 H36 F6 N4 Ni O6 S4
• 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: 12.662 ± 0.003 Å
• b: 16.384 ± 0.003 Å
• c: 13.884 ± 0.003 Å
• α: 90°
• β: 91.787 ± 0.002°
• γ: 90°
• Cell volume: 2878.9 ± 1.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No