Information card for entry 4082032

Structure parameters

• Formula: C39 H49 Cl3 Cu F6 N4 P
• Calculated formula: C39 H49 Cl3 Cu F6 N4 P
• SMILES: [Cu](=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N2N(c3c1cccc3)CCCC2.C(Cl)(Cl)Cl.[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: 9.2075 ± 0.0012 Å
• b: 24.347 ± 0.003 Å
• c: 18.989 ± 0.002 Å
• α: 90°
• β: 98.763 ± 0.003°
• γ: 90°
• Cell volume: 4207.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0939
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No