Information card for entry 4102996

Structure parameters

• Common name: 6a
• Formula: C78 H84 Au3 Cu2 N O6 P2
• Calculated formula: C78 H84 Au3 Cu2 N O6 P2
• SMILES: [Au]1[C]2[Cu]345([C]#2C2(O)CCCC2)[C]([Au][C]2[Cu]67([C]1#[C]6C1(O)CCCC1)([C]#2C1(O)CCCC1)[C]([Au][C]4#[C]5C1(O)CCCC1)#[C]7C1(O)CCCC1)#[C]3C1(O)CCCC1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 17.1668 ± 0.0012 Å
• b: 16.0171 ± 0.0011 Å
• c: 26.2354 ± 0.0018 Å
• α: 90°
• β: 103.724 ± 0.001°
• γ: 90°
• Cell volume: 7007.8 ± 0.8 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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 all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No