Information card for entry 7011114

Structure parameters

• Formula: C20 H44 Cl Cu3 N7 O13 Se
• Calculated formula: C20 H38 Cl Cu3 N7 O13 Se
• SMILES: [Se]=C=N[Cu]12(OC3=[N]4[Cu]5([N](=C6C(=[O][Cu]7(O6)([OH2])[N](CC[N]7(C)C)(C)C)O5)CCC4)[O]=C3O1)[N](CC[N]2(C)C)(C)C.O.O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, characterization, and magnetic properties of new complexes based on self-assembled homotrinuclear units CuII‒CuII‒CuII
• Authors of publication: Tercero, Javier; Diaz, Carmen; Ribas, Juan; Mahía, José; Maestro, Miguel; Solans, X.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 2040
• a: 12.438 ± 0.0013 Å
• b: 14.4721 ± 0.0014 Å
• c: 19.13 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3443.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No