Information card for entry 4510096

Structure parameters

• Formula: C114 H162 Cu6 N30 O48
• Calculated formula: C114 H144 Cu6 N30 O48
• SMILES: [N]12(CC(=O)O[Cu]32([n]2c(N)nc(cc2)N)[O]=C(C1)O[Cu]12([N](CC(=O)O1)(CC(=[O]2)O[Cu]12([N](CC(=O)O1)(CC(=[O]2)O3)Cc1cccc2ccccc12)[n]1c(N)nc(cc1)N)Cc1cccc2ccccc12)[n]1c(N)nc(cc1)N)Cc1cccc2c1cccc2.[N]12(CC(=O)O[Cu]2([OH2])([n]2c(N)nc(cc2)N)OC(=O)C1)Cc1cccc2ccccc12.O.O.O.O.O.O.O.[N]12(CC(=O)O[Cu]2([OH2])([n]2c(N)nc(cc2)N)OC(=O)C1)Cc1cccc2ccccc12.[N]12(CC(=O)O[Cu]2([OH2])([n]2c(N)nc(cc2)N)OC(=O)C1)Cc1cccc2ccccc12.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Cocrystallization of Mononuclear and Trinuclear Metallacycle Molecules from an Aqueous Mixed-Ligand Copper(II) Solution
• Authors of publication: El Bakkali, Hanan; Choquesillo-Lazarte, Duane; Domínguez-Martín, Alicia; Pérez-Toro, M. Inmaculada; Lezama, L.; González-Pérez, Josefa M.; Castiñeiras, Alfonso; Niclós-Gutiérrez, Juan
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 889
• a: 20.852 ± 0.003 Å
• b: 20.852 ± 0.003 Å
• c: 56.734 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 21363 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1164
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No