Information card for entry 4328675

Structure parameters

• Formula: C14 H32 N4 Ni O6 S4
• Calculated formula: C14 H32 N4 Ni O6 S4
• Title of publication: Coordination of Methyl Coenzyme M and Coenzyme M at Divalent and Trivalent Nickel Cyclams: Model Studies of Methyl Coenzyme M Reductase Active Site
• 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: 3690 - 3697
• a: 9.373 ± 0.002 Å
• b: 18.151 ± 0.004 Å
• c: 13.176 ± 0.003 Å
• α: 90°
• β: 90.765 ± 0.003°
• γ: 90°
• Cell volume: 2241.4 ± 0.9 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No