Information card for entry 7011094

Structure parameters

• Formula: C83 H67 Au Cu3 I P6
• Calculated formula: C83 H67 Au Cu3 I P6
• SMILES: [Au](C#CC#[C]12[Cu]3456[I]7[Cu]813([Cu]247([P](C[P]8(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)C[P]6(c1ccccc1)c1ccccc1)[P](C[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#CC#C
• Title of publication: Some molecular rods: gold(I) complexes of 1,3-diynes. Crystal structures of Au(CCCCH)(PPh3) and {Cu3(μ-dppm)3}(μ3-I)(μ3-CCCCAuCCCCH)
• Authors of publication: Michael I. Bruce; Ben C. Hall; Brian W. Skelton; Mark E. Smith; Allan H. White
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 995 - 1001
• a: 30.858 ± 0.002 Å
• b: 26.304 ± 0.001 Å
• c: 19.0257 ± 0.0009 Å
• α: 90°
• β: 105.15 ± 0.001°
• γ: 90°
• Cell volume: 14906.2 ± 1.3 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections: 1.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No