Information card for entry 4328671

Structure parameters

• Formula: C14 H34 N4 Ni O6 S4
• Calculated formula: C14 H34 N4 Ni O6 S4
• SMILES: C1CC[NH]2[Ni]34([NH]1CC[NH]4CCC[NH]3CC2)(OS(=O)(=O)CCS)OS(=O)(=O)CCS
• 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: 8.668 ± 0.004 Å
• b: 8.68 ± 0.005 Å
• c: 8.81 ± 0.005 Å
• α: 119.359 ± 0.007°
• β: 96.713 ± 0.004°
• γ: 90.824 ± 0.003°
• Cell volume: 571.8 ± 0.5 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: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No