Information card for entry 7029768

Structure parameters

• Formula: C40 H51 Cl3 Cu3 N20 O14
• Calculated formula: C40 H51 Cl3 Cu3 N20 O14
• SMILES: [Cu]1234[n]5ccccc5c5[n]1c([nH]n5)CCCc1nc5[n]([Cu]67([n]8c5cccc8)[n]5n4c(nc5CCCc4n6c(n[n]4[Cu]456[NH2]CC[NH]4CC[NH]5CC[NH2]6)c4[n]7cccc4)c4[n]3cccc4)n21.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[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: 15.662 ± 0.003 Å
• b: 22.852 ± 0.004 Å
• c: 15.481 ± 0.003 Å
• α: 90°
• β: 107.791 ± 0.004°
• γ: 90°
• Cell volume: 5275.8 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.2309
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.2234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No