Information card for entry 7221654

Structure parameters

• Formula: C12 H20 Cl Cu N3 O7
• Calculated formula: C12 H20 Cl Cu N3 O7
• SMILES: [Cu]123([N](=Cc4c(O1)c(ccc4)OC)CC[NH]2CC[NH2]3)[OH2].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: 12.3073 ± 0.0005 Å
• b: 12.3073 ± 0.0005 Å
• c: 19.1117 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2507.01 ± 0.16 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No