Information card for entry 4319970

Structure parameters

• Formula: C45 H54 Br4 Cl2 Cu2 N8 O13
• Calculated formula: C45 H54 Br4 Cl2 Cu2 N8 O13
• SMILES: Brc1cc2C=[N]3[Cu]45Oc2c(c1)C[NH+](C)CCN(C)Cc1c2O[Cu]67Oc8c(cc(cc8C=[N]7CC[N]6=Cc2cc(Br)c1)Br)C[NH+](C)CCN(C)Cc1c(O4)c(C=[N]5CC3)cc(Br)c1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC
• Title of publication: Tetranuclear Mixed-Metal MII2CuII2 Complexes Derived from a Phenol-Based Macrocyclic Ligand Having Two N(amine)2O2 and Two N(imine)2O2 Metal-Binding Sites
• Authors of publication: Yuki Nakamura; Masami Yonemura; Keisuke Arimura; Naoki Usuki; Masaaki Ohba; Hisashi Ōkawa
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3739 - 3744
• a: 19.603 ± 0.003 Å
• b: 13.37 ± 0.002 Å
• c: 21.072 ± 0.003 Å
• α: 90°
• β: 98.87 ± 0.01°
• γ: 90°
• Cell volume: 5456.8 ± 1.4 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.53
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No