Information card for entry 7032338

Structure parameters

• Formula: C78 H132 Br6 Cu6 Fe3 P6
• Calculated formula: C78 H132 Br6 Cu6 Fe3 P6
• SMILES: [Br]1[Cu]2[Br][Cu]([Br][Cu]1[P]([c]13[cH]4[Fe]56789%101([cH]4[cH]5[cH]36)[c]1([cH]%10[cH]9[cH]8[cH]71)[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)[P](C(C)(C)C)(C(C)(C)C)[c]12[cH]3[Fe]4567891([cH]3[cH]8[cH]29)[c]1([cH]4[cH]5[cH]6[cH]71)[P]([Cu]12[Br][Cu]34[Br]1[Cu]([Br]23)[P]([c]12[cH]3[Fe]56789%101([c]1([P]4(C(C)(C)C)C(C)(C)C)[cH]5[cH]6[cH]7[cH]81)[cH]3[cH]9[cH]2%10)(C(C)(C)C)C(C)(C)C)(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: 15.0968 ± 0.0008 Å
• b: 17.6712 ± 0.001 Å
• c: 19.1629 ± 0.0011 Å
• α: 68.193 ± 0.003°
• β: 69.974 ± 0.002°
• γ: 82.735 ± 0.002°
• Cell volume: 4459.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7031713
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No