Information card for entry 1550566

Structure parameters

• Formula: C33 H59 Cu2 Li2 N3
• Calculated formula: C33 H59 Cu2 Li2 N3
• SMILES: [Cu]12[N]3(C(C)(C)CCCC3(C)C)[Li]1[N]1([Cu][N]3([Li]45[c]62[cH]5ccc[cH]46)C(C)(C)CCCC3(C)C)C(C)(C)CCCC1(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: 15.4346 ± 0.0005 Å
• b: 12.0863 ± 0.0004 Å
• c: 19.5308 ± 0.0006 Å
• α: 90°
• β: 110.296 ± 0.001°
• γ: 90°
• Cell volume: 3417.21 ± 0.19 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No