Information card for entry 4309413

Structure parameters

• Formula: C28 H49 Cu Mo N2 O S6
• Calculated formula: C28 H49 Cu Mo N2 O S5
• SMILES: [Mo]123([Cu](S2)(S3)Sc2ccccc2)(Sc2c(S1)cccc2)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Sulfido-Bridged Dinuclear Molybdenum-Copper Complexes Related to the Active Site of CO Dehydrogenase: [(dithiolate)Mo(O)S2Cu(SAr)]2- (dithiolate = 1,2-S2C6H4, 1,2-S2C6H2-3,6-Cl2, 1,2-S2C2H4)
• Authors of publication: Motoki Takuma; Yasuhiro Ohki; Kazuyuki Tatsumi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 6034 - 6043
• a: 9.286 ± 0.003 Å
• b: 29.31 ± 0.01 Å
• c: 12.483 ± 0.004 Å
• α: 90°
• β: 95.644 ± 0.004°
• γ: 90°
• Cell volume: 3381.1 ± 1.9 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 7
• 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: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No