Information card for entry 7211382

Structure parameters

• Chemical name: bis(μ~2~-4-(E)-(4-chlorobenzylidene)amino-4H-1,2,4-triazole)-bis((E)-4-(chlor obenzylidene)amino-4H-1,2,4-triazole)-di-copper(i) diperchlorate toluene disolvate
• Formula: C50 H44 Cl6 Cu2 N16 O8
• Calculated formula: C50 H44 Cl6 Cu2 N16 O8
• SMILES: C(/c1ccc(cc1)Cl)=N\n1c[n]2[Cu]([n]3cn(cn3)/N=C/c3ccc(cc3)Cl)[n]3cn(c[n]3[Cu]([n]2c1)[n]1cn(cn1)/N=C/c1ccc(cc1)Cl)/N=C/c1ccc(cc1)Cl.[O-]Cl(=O)(=O)=O.c1(ccccc1)C.[O-]Cl(=O)(=O)=O.c1(ccccc1)C
• Title of publication: Reversible guest vapour sorption in breathing crystals of a discrete ionic binuclear Cu(i) complex
• Authors of publication: Białońska, Agata; Drabent, Krzysztof; Filipowicz, Barbara; Siczek, Miłosz
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 46
• Pages of publication: 9859
• a: 6.999 ± 0.002 Å
• b: 17.994 ± 0.003 Å
• c: 22.019 ± 0.003 Å
• α: 90°
• β: 95.67 ± 0.03°
• γ: 90°
• Cell volume: 2759.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2272
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 0.777
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No