Information card for entry 4313570

Structure parameters

• Formula: C34 H65 Cl3 Cu5 N7 S4
• Calculated formula: C34 H65 Cl3 Cu5 N7 S4
• SMILES: [Cu]123[S]4[Cu](Cl)[S]56[Cu]78[S]([Cu](Cl)[S]1([Cu]5Cl)C(C[N]13CCC[N]2(CCC1)CC4(C)C)(C)C)C(C[N]17CCC[N]8(CCC1)CC6(C)C)(C)C.N#CC.N#CC.N#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: 10.8 ± 0.002 Å
• b: 39.376 ± 0.007 Å
• c: 11.773 ± 0.002 Å
• α: 90°
• β: 111.886 ± 0.003°
• γ: 90°
• Cell volume: 4645.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 0.746
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No