Information card for entry 4328674

Structure parameters

• Formula: C18 H39.5 F3 N4.5 Ni O9 S5
• Calculated formula: C18 H38 F3 N4.5 Ni O9 S5
• 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: 13.5572 ± 0.0015 Å
• b: 14.2342 ± 0.0015 Å
• c: 18.346 ± 0.002 Å
• α: 71.475 ± 0.007°
• β: 72.896 ± 0.008°
• γ: 68.011 ± 0.007°
• Cell volume: 3050.3 ± 0.6 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: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.1816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No