Information card for entry 7004995

Structure parameters

• Formula: C24 H26 B Cu2 F4 N9 O S2
• Calculated formula: C24 H26 B Cu2 F4 N9 O S2
• SMILES: [Cu]12(n3[n]4[Cu]5([N](=Cc4cc3C=[N]1CCc1cccc[n]21)CCc1cccc[n]51)(N=C=S)[O]=CN(C)C)N=C=S.[B](F)(F)(F)[F-]
• Title of publication: Dicopper(II) complexes of a new pyrazolate-containing Schiff-base macrocycle and related acyclic ligand.
• Authors of publication: de Geest, Duncan J.; Noble, Andy; Moubaraki, Boujemaa; Murray, Keith S.; Larsen, David S.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 4
• Pages of publication: 467 - 475
• a: 14.032 ± 0.007 Å
• b: 25.477 ± 0.012 Å
• c: 8.293 ± 0.004 Å
• α: 90°
• β: 93.152 ± 0.007°
• γ: 90°
• Cell volume: 2960 ± 2 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 8
• 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: 0.1753
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No