Information card for entry 4103492

Structure parameters

• Formula: C60 H44 Cu K N8
• Calculated formula: C60 H44 Cu K N8
• SMILES: c1(ccccc1)N([Cu]N(c1ccccc1)c1ccccc1)c1ccccc1.[K]123([n]4c5c(ccc6ccc[n]1c56)ccc4)([n]1c4c(ccc5ccc[n]2c45)ccc1)[n]1c2c(ccc4ccc[n]3c24)ccc1
• Title of publication: Cu(I)-Amido Complexes in the Ullmann Reaction: Reactions of Cu(I)-Amido Complexes with Iodoarenes with and without Autocatalysis by CuI
• Authors of publication: Ramesh Giri; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15860 - 15863
• a: 10.4811 ± 0.0009 Å
• b: 25.167 ± 0.002 Å
• c: 18.0748 ± 0.0014 Å
• α: 90°
• β: 100.536 ± 0.003°
• γ: 90°
• Cell volume: 4687.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0594
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No