Information card for entry 7212882

Structure parameters

• Formula: C31 H27 Cu2 N5 O16
• Calculated formula: C31 H27 Cu2 N5 O16
• SMILES: C1(c2cccc(C(=O)O)[n]2[Cu]2([n]3c(cccc3)c3cccc[n]23)([O]=1)[OH2])O.C1(=O)c2cccc3C(=O)O[Cu]45([n]23)([n]2c(C(=O)O4)cccc2C(=O)O5)O1.O.O.O
• Title of publication: Structural diversity of complexes between Cu(ii) or Ni(ii) and endocyclic oxygen- or nitrogen-containing ligands: synthesis, X-ray structure determinations and circular dichroism spectra
• Authors of publication: Fainerman-Melnikova, Marina; Clegg, Jack K.; Pakchung, Amalie A. H.; Jensen, Paul; Codd, Rachel
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4217
• a: 9.953 ± 0.0009 Å
• b: 12.2882 ± 0.0011 Å
• c: 14.1263 ± 0.0012 Å
• α: 89.826 ± 0.001°
• β: 76.541 ± 0.001°
• γ: 75.689 ± 0.001°
• Cell volume: 1625.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0277
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No