Information card for entry 1550564

Structure parameters

• Formula: C33 H59 Cu4 N3
• Calculated formula: C33 H59 Cu4 N3
• SMILES: [Cu]1[N]2([Cu][N]3([Cu][N]4([Cu][c]51ccccc5)C(C)(C)CCCC4(C)C)C(C)(C)CCCC3(C)C)C(C)(C)CCCC2(C)C
• Title of publication: A new route to the efficient metalation of unfunctionalized aromatics
• Authors of publication: Wheatley, Andrew; Peel, Andrew; Tezuka, Noriyuki; D'Rozario, James; Uchiyama, Masanobu
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 11.2175 ± 0.0004 Å
• b: 15.925 ± 0.0006 Å
• c: 18.9824 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3391 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No