Information card for entry 1550562

Structure parameters

• Formula: C36 H72 Cu2.01 Li1.99 N4
• Calculated formula: C36 H72 Cu2.0115 Li1.9885 N4
• SMILES: [N]12(C(C)(CCCC1(C)C)C)[Li][N]1(C(C)(C)CCCC1(C)C)[Cu][N]1(C(C)(C)CCCC1(C)C)[Li][N]1(C(C)(C)CCCC1(C)C)[Cu]2
• 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: 11.679 ± 0.002 Å
• b: 22.808 ± 0.005 Å
• c: 15.234 ± 0.003 Å
• α: 90°
• β: 108.9 ± 0.03°
• γ: 90°
• Cell volume: 3839.2 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No