Information card for entry 2241599

Structure parameters

• Chemical name: Bis{μ~2~-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)methyl]-1,2,4-triazolato}bis[aquanitratocopper(II)] dihydrate
• Formula: C20 H24 Cu2 N16 O10
• Calculated formula: C20 H24 Cu2 N16 O10
• SMILES: c12Cn3[n](cnc3)[Cu]34([n]5c(c6[n]3cccc6)nc3Cn6[n](cnc6)[Cu]6([n]53)([n](n14)c(c1cccc[n]61)n2)[OH2])[OH2].N(=O)(=O)[O-].O.N(=O)(=O)[O-].O
• Title of publication: Crystal structure of bis{μ~2~-3-(pyridin-2-yl)-5-[(1,2,4-triazol-1-yl)methyl]-1,2,4-triazolato}bis[aquanitratocopper(II)] dihydrate
• Authors of publication: Doroschuk, Roman
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 4
• Pages of publication: 486 - 488
• a: 8.8421 ± 0.0002 Å
• b: 8.8636 ± 0.0002 Å
• c: 10.5686 ± 0.0002 Å
• α: 70.114 ± 0.001°
• β: 88.6311 ± 0.001°
• γ: 66.765 ± 0.001°
• Cell volume: 709.87 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes