Information card for entry 7221653

Structure parameters

• Formula: C11 H18 Cl Cu N3 O6
• Calculated formula: C11 H18 Cl Cu N3 O6
• SMILES: [Cu]123(Oc4ccccc4C=[N]1CC[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: 9.9206 ± 0.0003 Å
• b: 14.4822 ± 0.0004 Å
• c: 10.9734 ± 0.0003 Å
• α: 90°
• β: 100.537 ± 0.0015°
• γ: 90°
• Cell volume: 1549.99 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0648
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1308
• 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: No
• Has Fobs: No