Information card for entry 7034761

Structure parameters

• Formula: C44 H44 Cl2 Cu3 N10 O16
• Calculated formula: C44 H44 Cl2 Cu3 N10 O16
• SMILES: c12C=[N]3[Cu]4([O]5c2c(cc(c1)C)C[N]12Cc6[n]([Cu]52([n]2c(C1)cccc2)ON(=O)=O)cccc6)[N](CC3)=Cc1cc(cc2c1[O]4[Cu]13([N](C2)(Cc2[n]3cccc2)Cc2[n]1cccc2)ON(=O)=O)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Novel Cu(II)-M(II)-Cu(II) (M = Cu or Ni) trinuclear and [NaCu] hexanuclear complexes assembled by bi-compartmental ligands: syntheses, structures, magnetic and catalytic studies.
• Authors of publication: Biswas, Surajit; Dutta, Arpan; Dolai, Malay; Bhowmick, Indrani; Rouzières, Mathieu; Clérac, Rodolphe; Panja, Anangamohan; Ali, Mahammad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9426 - 9438
• a: 26.9977 ± 0.0019 Å
• b: 12.3081 ± 0.0008 Å
• c: 15.3946 ± 0.001 Å
• α: 90°
• β: 95.984 ± 0.005°
• γ: 90°
• Cell volume: 5087.6 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1807
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No