Information card for entry 4309410

Structure parameters

• Formula: C34 H44 Cu Mo N O2 P2 S2
• Calculated formula: C34 H44 Cu Mo N O2 P2 S2
• SMILES: [Mo]12([Cu]3(S1)(S2)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(=O)=O.[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: 11.458 ± 0.001 Å
• b: 16.502 ± 0.002 Å
• c: 18.804 ± 0.002 Å
• α: 90°
• β: 95.055 ± 0.002°
• γ: 90°
• Cell volume: 3541.6 ± 0.6 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for all reflections included in the refinement: 0.035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.294
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No