Information card for entry 1550563

Structure parameters

• Formula: C33 H59 Cu3.12 Li0.88 N3
• Calculated formula: C33 H59 Cu3.124 Li0.876 N3
• SMILES: [Cu]1([Cu]2([Cu]([N]32C(C)(C)CCCC3(C)C)[N]2(C(C)(C)CCCC2(C)C)[Li]2)[N]31C(C)(C)CCCC3(C)C)[c]12ccccc1
• 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: 11.3883 ± 0.0002 Å
• b: 18.8747 ± 0.0004 Å
• c: 31.9081 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6858.7 ± 0.2 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: 0.058
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No