Information card for entry 7013122

Structure parameters

• Formula: C22 H27 Cu2 N13 S2
• Calculated formula: C22 H27 Cu2 N13 S2
• SMILES: [Cu]123(n4[n]5[Cu]67([n]8n3c3C(=[N]2CCC[N]1=C(c4nc5C(=[N]7CCC[N]6=C(c8n3)C)C)C)C)N=C=S)N=C=S.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: 28.144 ± 0.016 Å
• b: 12.482 ± 0.008 Å
• c: 16.676 ± 0.01 Å
• α: 90°
• β: 109.22 ± 0.04°
• γ: 90°
• Cell volume: 5532 ± 6 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No