Information card for entry 1550565

Structure parameters

• Formula: C30 H46 Cu2 Li2 N2
• Calculated formula: C30 H46 Cu2 Li2 N2
• SMILES: [Cu]1[N]2(C(C)(C)CCCC2(C)C)[Li][c]2(ccccc2)[Cu][N]2(C(C)(C)CCCC2(C)C)[Li][c]12ccccc2
• 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: 8.6647 ± 0.0002 Å
• b: 16.1964 ± 0.0004 Å
• c: 21.7364 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3050.42 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No