Information card for entry 7018804

Structure parameters

• Formula: C60.5 H57 B Cl Cu F4 N4
• Calculated formula: C60 H56 B Cu F4 N4
• SMILES: [B](F)(F)(F)[F-].C12C(c3c4c1cccc4ccc3)=[N]([Cu]1([N]=2c2ccccc2C(C)C)[N](=C2C(c3cccc4cccc2c34)=[N]1c1ccccc1C(C)C)c1ccccc1C(C)C)c1ccccc1C(C)C
• Title of publication: Synthesis and structural characterisation of (aryl-BIAN)copper(i) complexes and their application as catalysts for the cycloaddition of azides and alkynes.
• Authors of publication: Li, Lidong; Lopes, Patrícia S; Rosa, Vitor; Figueira, Cláudia A; Lemos, M Amélia N D A; Duarte, M. Teresa; Avilés, Teresa; Gomes, Pedro T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 5144 - 5154
• a: 17.598 ± 0.0013 Å
• b: 21.498 ± 0.002 Å
• c: 27.979 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10585.1 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No