Information card for entry 7011113

Structure parameters

• Formula: C19 H44 Cu3 F12 N6 O9 P2
• Calculated formula: C19 H38 Cu3 F12 N6 O9 P2
• SMILES: [Cu]12(OC3C(=[O]1)O[Cu]14[N]=3CCC[N]4=C3O[Cu]4([O]=C3O1)([N](CC[N]4(C)C)(C)C)[OH2])([N](CC[N]2(C)C)(C)C)[OH2].O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 10.2218 ± 0.0001 Å
• b: 13.182 Å
• c: 14.6361 ± 0.0001 Å
• α: 70.931 ± 0.001°
• β: 83.897 ± 0.001°
• γ: 87.761 ± 0.001°
• Cell volume: 1853.32 ± 0.03 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No