Information card for entry 7212883

Structure parameters

• Formula: C33 H30 Cu2 N5 O17.5
• Calculated formula: C33 H30 Cu2 N5 O17.5
• SMILES: c1ccc2c3c4c(cc2)ccc[n]4[Cu]2([n]13)([n]1c(C(=O)O2)cccc1C(=O)O)[O]=C1c2cccc3C(=O)O[Cu]45([n]23)([n]2c(C(=O)O4)cccc2C(=[O]5)O)O1.O.O.O.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: 24.803 ± 0.0017 Å
• b: 17.609 ± 0.0019 Å
• c: 16.024 ± 0.003 Å
• α: 90°
• β: 96.585 ± 0.002°
• γ: 90°
• Cell volume: 6952.4 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0779
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No