Information card for entry 7221655

Structure parameters

• Formula: C12 H20 Cl Cu N3 O6
• Calculated formula: C12 H20 Cl Cu N3 O6
• SMILES: [Cu]123[N](=C(c4c(O1)cccc4)C)CC[NH]2CC[NH2]3.O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, characterization, TDDFT calculation and biological activity of tetradentate ligand based square pyramidal Cu(II) complexes
• Authors of publication: Bhunia, Apurba; Manna, Soumen; Mistri, Soumen; Paul, Aparup; Manne, Rajesh Kumar; Santra, Manas Kumar; Bertolasi, Valerio; Manna, Subal Chandra
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.015 ± 0.001 Å
• b: 14.921 ± 0.001 Å
• c: 11.016 ± 0.001 Å
• α: 90°
• β: 107.72 ± 0.01°
• γ: 90°
• Cell volume: 1568.1 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• 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: 0.0657
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No