Information card for entry 7022488

Structure parameters

• Formula: C28 H46 Cu4 N22 O6
• Calculated formula: C28 H46 Cu4 N22 O6
• SMILES: c12c3cccc1C=[N]1CC[N](CC)([Cu]41([O]2[Cu]1([N]4=N#N)(N=N#N)([O]3C)[N](=N#N)[Cu]23([N](=N#N)[Cu]45([N](=Cc6c(c(ccc6)[O]2C)[O]35)CC[N]4(CC)CC)[OH2])([N]1=N#N)N=N#N)[OH2])CC
• Title of publication: Cu(II)-azide polynuclear complexes of Cu4 building clusters with Schiff-base co-ligands: synthesis, structures, magnetic behavior and DFT studies.
• Authors of publication: Mukherjee, Sandip; Mukherjee, Partha Sarathi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 11
• Pages of publication: 4019 - 4030
• a: 13.457 ± 0.0017 Å
• b: 11.9376 ± 0.0007 Å
• c: 13.4981 ± 0.0009 Å
• α: 90°
• β: 98.481 ± 0.007°
• γ: 90°
• Cell volume: 2144.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No