Information card for entry 4082034

Structure parameters

• Formula: C53 H60 Cu F6 N2 P3
• Calculated formula: C53 H60 Cu F6 N2 P3
• SMILES: [Cu]1([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Copper(I) Heteroleptic Bis(NHC) and Mixed NHC/Phosphine Complexes: Syntheses and Catalytic Activities in the One-Pot Sequential CuAAC Reaction of Aromatic Amines
• Authors of publication: Guo, Shuai; Lim, Miao Hui; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7225
• a: 25.5858 ± 0.0011 Å
• b: 15.3973 ± 0.0007 Å
• c: 25.8328 ± 0.0012 Å
• α: 90°
• β: 94.397 ± 0.001°
• γ: 90°
• Cell volume: 10146.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No