Information card for entry 4082030

Structure parameters

• Formula: C44 H52 Cu F6 N4 P
• Calculated formula: C44 H52 Cu F6 N4 P
• SMILES: C1(N(C=CN1Cc1ccccc1)Cc1ccccc1)=[Cu]=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: 11.7715 ± 0.0006 Å
• b: 11.7715 ± 0.0006 Å
• c: 29.608 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4102.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No