Information card for entry 7119775

Structure parameters

• Formula: C58 H58 Cu2 N4 O0
• Calculated formula: C58 H58 Cu2 N4
• SMILES: Cc1cc(cc(c1N1C=CN(C1=[Cu]=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C)C)C.c1ccccc1C#C[Cu]C#Cc1ccccc1
• Title of publication: N-Heterocyclic carbene copper-catalyzed direct alkylation of terminal alkynes with non-activated alkyl triflates.
• Authors of publication: Jin, Liqun; Hao, Wangfang; Xu, Jianeng; Sun, Nan; Hu, Baoxiang; Shen, Zhenlu; Mo, Weimin; Hu, Xinquan
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 29
• Pages of publication: 4124 - 4127
• a: 19.5091 ± 0.0012 Å
• b: 19.9327 ± 0.0012 Å
• c: 26.1996 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10188.2 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2486
• Residual factor for significantly intense reflections: 0.1987
• Weighted residual factors for significantly intense reflections: 0.3723
• Weighted residual factors for all reflections included in the refinement: 0.4024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.358
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No