Information card for entry 7056654

Structure parameters

• Formula: C54 H44 Cu2 N2 P4 S2
• Calculated formula: C54 H44 Cu2 N2 P4 S2
• SMILES: C1=C[P](c2ccccc2)(c2ccccc2)[Cu]2([N]#CS[Cu]3([N]#CS2)[P](C=C[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[P]1(c1ccccc1)c1ccccc1
• Title of publication: cis-1,2-bis(diphenylphosphino)ethylene copper(I) catalyzed C-H activation and carboxylation of terminal alkynes
• Authors of publication: Trivedi, Manoj; Smreker, Jacob Robert; Singh, Gurmeet; Kumar, Abhinav; Rath, Nigam P.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 23
• Pages of publication: 14145 - 14151
• a: 28.3225 ± 0.0015 Å
• b: 9.7812 ± 0.0005 Å
• c: 18.605 ± 0.0009 Å
• α: 90°
• β: 110.718 ± 0.002°
• γ: 90°
• Cell volume: 4820.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No