Information card for entry 7037047

Structure parameters

• Formula: C26 H44 Cu Fe I P2
• Calculated formula: C26 H44 Cu Fe I P2
• SMILES: I[Cu]1[P]([c]23[cH]4[Fe]56789%102([cH]3[cH]6[cH]45)[c]2([cH]%10[cH]9[cH]8[cH]72)[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)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: 16.6781 ± 0.0008 Å
• b: 8.5263 ± 0.0004 Å
• c: 19.8071 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2816.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No