Information card for entry 1565598

Structure parameters

• Formula: C12 H14 Cu N2 O7
• Calculated formula: C12 H14 Cu N2 O7
• SMILES: [Cu]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)([OH2])[n]1ccccc1.O.O
• Title of publication: Energetically significant antiparallel π-stacking contacts in Co(II), Ni(II) and Cu(II) coordination compounds of pyridine-2,6-dicarboxylates: Antiproliferative evaluation and theoretical studies
• Authors of publication: Bhattacharyya, Manjit K.; Dutta, Debajit; Nashre-ul-Islam, Swah Mohd.; Frontera, Antonio; Sharma, Pranay; Verma, Akalesh K.; Das, Amal
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 501
• Pages of publication: 119233
• a: 14.8466 ± 0.0007 Å
• b: 13.4836 ± 0.0006 Å
• c: 7.1539 ± 0.0003 Å
• α: 90°
• β: 90.648 ± 0.002°
• γ: 90°
• Cell volume: 1432.02 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No