Information card for entry 7223600

Structure parameters

• Formula: C38 H48 Cl Cu N4 O S2
• Calculated formula: C38 H48 Cl Cu N4 O S2
• SMILES: [Cu]([S]=C(Nc1c(cccc1C)C)Nc1c(cccc1C)C)([S]=C(Nc1c(C)cccc1C)Nc1c(C)cccc1C)Cl.O1CCCC1
• Title of publication: An efficient and recyclable thiourea-supported copper(i) chloride catalyst for azide‒alkyne cycloaddition reactions
• Authors of publication: Barman, Milan Kr.; Sinha, Ashish Kumar; Nembenna, Sharanappa
• Journal of publication: Green Chem.
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 2534
• a: 11.443 ± 0.002 Å
• b: 12.452 ± 0.003 Å
• c: 15.01 ± 0.003 Å
• α: 71.585 ± 0.01°
• β: 84.083 ± 0.01°
• γ: 68.386 ± 0.01°
• Cell volume: 1886.3 ± 0.7 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No