Information card for entry 1566168

Structure parameters

• Formula: C44 H88 Br2 Cu2 Li4 N4 O2
• Calculated formula: C44 H88 Br2 Cu2 Li4 N4 O2
• SMILES: [Cu]1[N]2([Li]([Br]([Li][N]31C(C)(C)CCCC3(C)C)[Li]1[Br][Li]([N]3([Cu][N]41C(C)(C)CCCC4(C)C)C(C)(C)CCCC3(C)C)[O]1CCCC1)[O]1CCCC1)C(C)(C)CCCC2(C)C
• Title of publication: Synthesis of azafluorenones and related compounds using deprotocupration–aroylation followed by intramolecular direct arylation
• Authors of publication: Marquise, Nada; Harford, Philip J.; Chevallier, Floris; Roisnel, Thierry; Dorcet, Vincent; Gagez, Anne-Laure; Sablé, Sophie; Picot, Laurent; Thiéry, Valérie; Wheatley, Andrew E.H.; Gros, Philippe C.; Mongin, Florence
• Journal of publication: Tetrahedron
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 47
• Pages of publication: 10123 - 10133
• a: 14.5737 ± 0.0005 Å
• b: 8.1812 ± 0.0003 Å
• c: 22.0868 ± 0.0009 Å
• α: 90°
• β: 96.244 ± 0.002°
• γ: 90°
• Cell volume: 2617.79 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No