Information card for entry 7004998

Structure parameters

• Formula: C22 H34 Cu2 N8 O7
• Calculated formula: C22 H34 Cu2 N8 O7
• SMILES: [Cu]123(n4[n]5[Cu]67([n]8n3c3C=[N]2CCC[N]1=Cc4cc5C=[N]7CCC[N]6=Cc8c3)OC(=O)C)OC(=O)C.CO.CO.O
• 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: 7.6521 ± 0.0005 Å
• b: 29.525 ± 0.002 Å
• c: 12.4181 ± 0.0008 Å
• α: 90°
• β: 96.076 ± 0.002°
• γ: 90°
• Cell volume: 2789.8 ± 0.3 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No