Information card for entry 7013121

Structure parameters

• Formula: C24 H33 Cl2 Cu2 N13 O8
• Calculated formula: C24 H33 Cl2 Cu2 N13 O8
• SMILES: [Cu]123(n4[n]5[Cu]67([n]8n3c3nc8C(=[N]6CCC[N]7=C(c5nc4C(=[N]1CCC[N]2=C3C)C)C)C)[N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Monomeric, trimeric and polymeric assemblies of dicopper(ii) complexes of a triazolate-containing Schiff-base macrocycleElectronic supplementary information (ESI) available: Geometric data for complexes 1?6. See http://www.rsc.org/suppdata/dt/b3/b304658c/
• Authors of publication: Depree, Craig V.; Beckmann, Udo; Heslop, Katie; Brooker, Sally
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3071
• a: 17.905 ± 0.004 Å
• b: 12.063 ± 0.002 Å
• c: 15.845 ± 0.003 Å
• α: 90°
• β: 92.812 ± 0.003°
• γ: 90°
• Cell volume: 3418.2 ± 1.2 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 6
• 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: 0.0487
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0991
• 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