Information card for entry 4319818

Structure parameters

• Formula: C21 H48 Cl2 Cu3 N6 O17
• Calculated formula: C21 H48 Cl2 Cu3 N6 O17
• SMILES: [Cu]12([O]=C3C(O1)=[N]1[Cu]4(O3)([O]=C3C(O[Cu]5(O3)([N](CC[N]5(C)C)(C)C)[OH2])=[N]4CC(C1)(C)C)[OH2])([N](CC[N]2(C)C)(C)C)[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, Characterization, and Magnetic Properties of Self-assembled Compounds Based on Discrete Homotrinuclear Complexes of Cu(II)
• Authors of publication: Javier Tercero; Carmen Diaz; Mohamed Salah El Fallah; Joan Ribas; Xavier Solans; Miguel Angel Maestro; José Mahía
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 3077 - 3083
• a: 16.7555 ± 0.0007 Å
• b: 13.5173 ± 0.0005 Å
• c: 17.124 ± 0.0007 Å
• α: 90°
• β: 104.984 ± 0.001°
• γ: 90°
• Cell volume: 3746.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No