Information card for entry 4313568

Structure parameters

• Formula: C31 H56 Cl4 Cu6 N4.5 O0.5 S4
• Calculated formula: C31 H56 Cl4 Cu6 N4.5 O0.5 S4
• SMILES: [Cu]123S45[Cu](Cl)S67[Cu]89S([Cu]4Cl)([Cu](Cl)S1([Cu]6Cl)C(C[N]13CCC[N]2(CCC1)CC5(C)C)(C)C)C(C[N]19CCC[N]8(CCC1)CC7(C)C)(C)C.N#CC.O(CC)CC
• Title of publication: Adamantane-like Cluster Complexes of Mixed-Valent Copper-Copper and Nickel-Copper Thiolates
• Authors of publication: Matthew L. Miller; Said A. Ibrahim; Melissa L. Golden; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2999 - 3007
• a: 11.516 ± 0.002 Å
• b: 19.117 ± 0.004 Å
• c: 21.765 ± 0.004 Å
• α: 90°
• β: 98.754 ± 0.005°
• γ: 90°
• Cell volume: 4735.8 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No