Information card for entry 4315107

Structure parameters

• Formula: C50 H74 Gd3 N11 O31
• Calculated formula: C50 H50 Gd3 N11 O31
• SMILES: [Gd]12345([O]6[Gd]789%10%11%12[O](C(=O)C[N]7(Cc7c6c(C[N]1(Cc1[n]6cccc1)Cc1[n]4cccc1)cc(c7)C)CC(=O)O8)[Gd]1467([OH2])([OH2])([O]%10c8c(C[N]1(Cc1[n]4cccc1)Cc1[n]7cccc1)cc(cc8C[N]9(CC(=O)[O]3%11)CC(=O)O%12)C)ON(=O)=[O]5)([OH2])([OH2])ON(=O)=[O]2.N(=O)(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: Synthesis, Structure, and Phosphatase-Like Activity of a New Trinuclear Gd Complex with the Unsymmetrical Ligand H3L As a Model for Nucleases
• Authors of publication: Maryene A. Camargo; Ademir Neves; Bruno Szpoganicz; Adailton J. Bortoluzzi; Franciele L. Fischer; Hernán Terenzi; Eduardo E. Castellano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3057 - 3063
• a: 27.0964 ± 0.0007 Å
• b: 17.7944 ± 0.0005 Å
• c: 27.4867 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13253.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No