Information card for entry 7012048

Structure parameters

• Formula: C148 H92 Cu20 F48 O16
• Calculated formula: C148 H92 Cu20 F48 O16
• Title of publication: Luminescent high nuclearity Cu(i)-alkynyl clusters, [Cu16(hfac)8(3,3-dimethyl-1-butynyl)8] and [Cu20(hfac)8(3-phenyl-1-propynyl)12]
• Authors of publication: Baxter, Christopher W.; Higgs, Timothy C.; Jones, Anita C.; Parsons, Simon; Bailey, Philip J.; Tasker, Peter A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 4395
• a: 27.149 ± 0.004 Å
• b: 22.902 ± 0.004 Å
• c: 27.428 ± 0.004 Å
• α: 90°
• β: 115.969 ± 0.002°
• γ: 90°
• Cell volume: 15332 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0843
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No