Information card for entry 4102995

Structure parameters

• Common name: 4
• Formula: C168 H216 Au4 Cu4 O16
• Calculated formula: C168 H216 Au4 Cu4 O16
• SMILES: [C]12#[C]([C@]3(O)CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CCC4=CC(=O)CC[C@]34C)[Cu]32[C](#[C]3[C@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)[Au]([Au]2[C]3#[C]([C@]4(O)CC[C@@H]5[C@]4(C)CC[C@H]4[C@H]5CCC5=CC(CC[C@]45C)=O)[Cu]43[C](#[C]4[C@]3(O)CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CCC4[C@]3(C)CCC(C=4)=O)[Au][C]3#[C]([C@]4(O)CC[C@@H]5[C@]4(C)CC[C@H]4[C@H]5CCC5[C@]4(C)CCC(C=5)=O)[Cu]43[C]2#[C]4[C@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCC3=CC(=O)CC[C@]23C)[C]2#[C]([C@]3(O)CC[C@@H]4[C@]3(C)CC[C@H]3[C@H]4CCC4=CC(=O)CC[C@]34C)[Cu]32[C]([Au]1)#[C]3[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• Title of publication: Luminescent Au(I)/Cu(I) Alkynyl Clusters with an Ethynyl Steroid and Related Aliphatic Ligands: An Octanuclear Au4Cu4 Cluster and Luminescence Polymorphism in Au3Cu2 Clusters
• Authors of publication: Gerald F. Manbeck; William W. Brennessel; Robert A. Stockland; Richard Eisenberg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 12307 - 12318
• a: 17.815 ± 0.002 Å
• b: 17.815 ± 0.002 Å
• c: 55.126 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17496 ± 4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No