Information card for entry 7037048

Structure parameters

• Formula: C56 H94 Cu6 Fe2 I6 N2 P4
• Calculated formula: C56 H94 Cu6 Fe2 I6 N2 P4
• SMILES: [I]12[Cu]3456[I]([Cu]15[P]([c]15[cH]7[cH]8[cH]9[cH]1[Fe]1%10%11%125789[c]5([cH]1[cH]%10[cH]%11[cH]%125)[P]4(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[Cu]1426[Cu]256([I]7[Cu]896([I]2[Cu]79[P]([c]26[cH]7[cH]9[cH]%10[cH]2[Fe]2%11%12%13679%10[c]6([cH]2[cH]%11[cH]%12[cH]%136)[P]8(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[I]45)[I]31.C(#N)C.C(#N)C
• Title of publication: 1,1'-Bis(di-tert-butylphosphino)ferrocene copper(i) complex catalyzed C-H activation and carboxylation of terminal alkynes.
• Authors of publication: Trivedi, Manoj; Singh, Gurmeet; Kumar, Abhinav; Rath, Nigam P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 20874 - 20882
• a: 11.0201 ± 0.0006 Å
• b: 11.8953 ± 0.0007 Å
• c: 14.7688 ± 0.0009 Å
• α: 107.37 ± 0.003°
• β: 93.23 ± 0.003°
• γ: 105.503 ± 0.003°
• Cell volume: 1760.87 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No