Information card for entry 7029824

Structure parameters

• Formula: C168 H124 Cu3 K3 N22
• Calculated formula: C168 H124 Cu3 K3 N22
• SMILES: c1(ccccc1)N(c1ccccc1)[Cu]N(c1ccccc1)c1ccccc1.[K]12([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.[K]12([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.[Cu](N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.c1(ccccc1)N(c1ccccc1)[Cu]N(c1ccccc1)c1ccccc1.[K]12([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.c1ccc2ccc3cccnc3c2n1.c1ccc2ccc3cccnc3c2n1
• Title of publication: Reactivity of [K3(phen)8][Cu(NPh2)2]3-a possible intermediate in the copper(i)-catalyzed N-arylation of N-phenylaniline.
• Authors of publication: Tseng, Chia-Kai; Lee, Chi-Rung; Tseng, Mei-Chun; Han, Chien-Chung; Shyu, Shin-Guang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7020 - 7027
• a: 14.0666 ± 0.0003 Å
• b: 17.4108 ± 0.0004 Å
• c: 26.8525 ± 0.0007 Å
• α: 90°
• β: 93.767 ± 0.001°
• γ: 90°
• Cell volume: 6562.3 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0683
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No