Information card for entry 7029766

Structure parameters

• Formula: C34 H32 Cl2 Cu2 N16 O9
• Calculated formula: C34 H32 Cl2 Cu2 N16 O9
• SMILES: c1cccc2c3[n]4c(CCCc5n6[n]7c(c8cccc[n]8[Cu]897[n]7c(CCCc%10[n]8c(c8cccc[n]98)n[nH]%10)nc8c9cccc[n]9[Cu]46([n]12)n78)n5)[nH]n3.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O
• Title of publication: Versatile coordination modes of bis[5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl]alkanes in Cu(ii) complexes.
• Authors of publication: Gusev, Alexey N; Nemec, Ivan; Herchel, Radovan; Bayjyyev, Eziz; Nyshchimenko, Galyna A; Alexandrov, Grigory G; Eremenko, Igor L; Trávníček, Zdeněk; Hasegawa, Miki; Linert, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7153 - 7165
• a: 11.1178 ± 0.0003 Å
• b: 13.3569 ± 0.0003 Å
• c: 16.0478 ± 0.0003 Å
• α: 76.917 ± 0.002°
• β: 75.935 ± 0.002°
• γ: 85.931 ± 0.002°
• Cell volume: 2251.32 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No