Information card for entry 4328670

Structure parameters

• Formula: C16 H38 N4 Ni O6 S4
• Calculated formula: C16 H38 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: 9.129 ± 0.003 Å
• b: 12.182 ± 0.004 Å
• c: 13.14 ± 0.004 Å
• α: 73.219 ± 0.02°
• β: 70.579 ± 0.017°
• γ: 68.152 ± 0.016°
• Cell volume: 1256.2 ± 0.7 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.2461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No