Information card for entry 2012849

Structure parameters

• Chemical name: Bis[μ-3{5}-(2-pyridyl)pyrazolido]bis[(acetonitrile)copper(II)] diperchlorate
• Formula: C20 H18 Cl2 Cu2 N8 O8
• Calculated formula: C20 H18 Cl2 Cu2 N8 O8
• SMILES: [Cu]12(OCl(=O)(=O)=O)(n3c(c4[n]1cccc4)cc[n]3[Cu]1(OCl(=O)(=O)=O)(n3c(c4cccc[n]14)cc[n]23)[N]#CC)[N]#CC
• Title of publication: Bis[μ-3{5}-(2-pyridyl)pyrazolido]bis[(acetonitrile)copper(II)] diperchlorate
• Authors of publication: Hallam, Matthew J.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: m445 - m446
• a: 7.9977 ± 0.0003 Å
• b: 15.923 ± 0.0006 Å
• c: 12.1212 ± 0.0004 Å
• α: 90°
• β: 124.194 ± 0.002°
• γ: 90°
• Cell volume: 1276.77 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes