Information card for entry 4301310

Structure parameters

• Formula: C20 H25 Cu F6 N O7 S4
• Calculated formula: C20 H25 Cu F6 N O7 S4
• SMILES: [Cu]12([S](CC[NH]2CC[S]1Cc1ccccc1)Cc1ccccc1)([OH2])OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Structures of Copper Complexes of the Hybrid [SNS] Ligand of Bis(2-(benzylthio)ethyl)amine and Facile Catalytic Formation of 1-Benzyl-4-phenyl-1H-1,2,3-triazole through Click Reaction
• Authors of publication: Shi-Qiang Bai; Lip Lin Koh; T. S. Andy Hor
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1207 - 1213
• a: 8.3046 ± 0.0008 Å
• b: 11.4671 ± 0.0011 Å
• c: 16.2159 ± 0.0015 Å
• α: 104.804 ± 0.002°
• β: 91.809 ± 0.002°
• γ: 105.428 ± 0.002°
• Cell volume: 1430.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0707
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No