Information card for entry 7004997

Structure parameters

• Formula: C25 H32 Cu2 N6 O8
• Calculated formula: C25 H32 Cu2 N6 O8
• SMILES: [Cu]12(n3[n]4[Cu]5([N](=Cc4cc3C=[N]1CCc1[n]2cccc1)CCc1[n]5cccc1)([OH2])([OH2])OC(=O)C)(OC(=O)C)OC(=O)C
• 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: 8.7717 ± 0.0005 Å
• b: 12.2099 ± 0.0008 Å
• c: 14.7707 ± 0.0009 Å
• α: 103.909 ± 0.003°
• β: 102.286 ± 0.003°
• γ: 106.107 ± 0.003°
• Cell volume: 1407.49 ± 0.16 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No