Information card for entry 4301309

Structure parameters

• Formula: C18 H23 Br2 Cu N S2
• Calculated formula: C18 H23 Br2 Cu N S2
• SMILES: [Cu]12(Br)(Br)[S](CC[NH]2CC[S]1Cc1ccccc1)Cc1ccccc1
• 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: 8.9566 ± 0.0018 Å
• b: 11.332 ± 0.002 Å
• c: 21.243 ± 0.004 Å
• α: 90°
• β: 90.554 ± 0.004°
• γ: 90°
• Cell volume: 2156 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1284
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No