Information card for entry 7032339

Structure parameters

• Formula: C52 H88 Cu4 Fe2 I4 P4
• Calculated formula: C52 H88 Cu4 Fe2 I4 P4
• SMILES: [I]12[Cu]34[I][Cu]23([I]2[Cu]35[I][Cu]123[P](C(C)(C)C)(C(C)(C)C)[c]12[cH]3[Fe]6789%10%111([cH]([cH]28)[cH]36)[cH]1[cH]%11[c]9([cH]%10[cH]71)[P]5(C(C)(C)C)C(C)(C)C)[P]([c]12[Fe]356789%10([cH]%11[cH]7[cH]%10[cH]5[c]3%11[P]4(C(C)(C)C)C(C)(C)C)[cH]1[cH]9[cH]6[cH]28)(C(C)(C)C)C(C)(C)C
• Title of publication: Syntheses, characterization, and structural studies of copper(i) complexes containing 1,1'-bis(di-tert-butylphosphino)ferrocene (dtbpf) and their application in palladium-catalyzed Sonogashira coupling of aryl halides.
• Authors of publication: Trivedi, Manoj; Singh, Gurmeet; Kumar, Abhinav; Rath, Nigam P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 36
• Pages of publication: 13620 - 13629
• a: 20.4931 ± 0.0018 Å
• b: 11.207 ± 0.0009 Å
• c: 26.943 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6187.9 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.1492
• Weighted residual factors for significantly intense reflections: 0.3531
• Weighted residual factors for all reflections included in the refinement: 0.3658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.451
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7031714
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No