Information card for entry 4518231

Structure parameters

• Formula: C29 H31 Cu I N4 P
• Calculated formula: C29 H31 Cu I N4 P
• SMILES: c1([P]([Cu]2(I)[n]3n(c(cc3C)C)Cn3[n]2c(C)cc3C)(c2ccccc2)c2ccccc2)ccccc1
• Title of publication: Water-Compatible Synthesis of 1,2,3-Triazoles under Ultrasonic Conditions by a Cu(I) Complex-Mediated Click Reaction.
• Authors of publication: Castillo, Juan-Carlos; Bravo, Nestor-Fabian; Tamayo, Lenka-Victoria; Mestizo, Paula-Daniela; Hurtado, John; Macías, Mario; Portilla, Jaime
• Journal of publication: ACS omega
• Year of publication: 2020
• Journal volume: 5
• Journal issue: 46
• Pages of publication: 30148 - 30159
• a: 10.7747 ± 0.0008 Å
• b: 15.4475 ± 0.001 Å
• c: 19.6421 ± 0.0012 Å
• α: 109.743 ± 0.006°
• β: 99.759 ± 0.005°
• γ: 103.575 ± 0.006°
• Cell volume: 2878.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0786
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No