Information card for entry 4321847

Structure parameters

• Formula: C42 H56 Cu2 F12 N12 O16 S4
• Calculated formula: C42 H56 Cu2 F12 N12 O16 S4
• SMILES: C1c2cc(C)n(n2)CCn2c(cc3C[N]4(Cc5cc(C)n(CCn6c(cc7C[N]81Cc1cccc[n]1[Cu]8(OS(=O)(=O)C(F)(F)F)([OH2])[n]67)C)n5)Cc1cccc[n]1[Cu]4([OH2])([n]23)OS(=O)(C(F)(F)F)=O)C.C(F)(F)(F)S(=O)(=O)[O-].CO.C(F)(F)(F)S(=O)(=O)[O-].CO
• Title of publication: Formation of Dinuclear Copper(II) Complexes from a Macrocycle with Built-in Pyrazole Groups
• Authors of publication: Richard H. Bode; Johan E. Bol; Willem L. Driessen; Frans B. Hulsbergen; Jan Reedijk; Anthony L. Spek
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1239 - 1243
• a: 10.9305 ± 0.0008 Å
• b: 12.326 ± 0.0011 Å
• c: 12.583 ± 0.0007 Å
• α: 114.528 ± 0.006°
• β: 93.872 ± 0.005°
• γ: 103.208 ± 0.006°
• Cell volume: 1476.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No