Information card for entry 7212887

Structure parameters

• Formula: C14 H14 Ni O16
• Calculated formula: C14 H14 Ni O16
• SMILES: C(=O)(C1=CC(=O)C=C(O1)C(=O)O)O[Ni]([OH2])(OC(=O)C1=CC(=O)C=C(C(=O)O)O1)([OH2])([OH2])[OH2]
• 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: 5.1607 ± 0.0003 Å
• b: 5.8504 ± 0.0003 Å
• c: 14.517 ± 0.0007 Å
• α: 100.254 ± 0.003°
• β: 95.11 ± 0.003°
• γ: 90.761 ± 0.003°
• Cell volume: 429.4 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No