Information card for entry 4310183

Structure parameters

• Formula: C90 H78 Cu3 N6 O21
• Calculated formula: C90 H72 Cu3 N6 O21
• SMILES: O1[Cu]2([OH]C)([O]=C(c3c4ccccc4nc4ccccc34)O[Cu]34([O]=C1c1c5ccccc5nc5ccccc15)([O]=C(c1c5ccccc5nc5ccccc15)O2)[O]=C(c1c2ccccc2nc2ccccc12)O[Cu]([O]=C(c1c2ccccc2nc2ccccc12)O3)([O]=C(c1c2ccccc2nc2ccccc12)O4)([OH]C)([OH]C)[OH]C)([OH]C)[OH]C.O.O.O
• Title of publication: Synthesis, Structures, and Magnetic Properties of the Copper(II), Cobalt(II), and Manganese(II) Complexes with 9-Acridinecarboxylate and 4-Quinolinecarboxylate Ligands
• Authors of publication: Xian-He Bu; Ming-Liang Tong; Ya-Bo Xie; Jian-Rong Li; Ho-Chol Chang; Susumu Kitagawa; Joan Ribas
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9837 - 9846
• a: 19.99 ± 0.002 Å
• b: 19.99 ± 0.002 Å
• c: 19.99 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7988 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1508
• Residual factor for significantly intense reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.218
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.372
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No