Information card for entry 7044566

Structure parameters

• Formula: C26 H20 Cl2 Cu N6 O9.5
• Calculated formula: C26 H20 Cl2 Cu N6 O9.5
• SMILES: [Cu]12([OH2])([n]3c(cnc4c3cccc4)c3[n]2cccc3)[n]2c(c3[n]1c1ccccc1nc3)cccc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Catalytic fixation of atmospheric carbon dioxide by copper(II) complexes of bidentate ligands
• Authors of publication: Sethuraman, Muthuramalingam; Khamrang, Themmila; Velusamy, Marappan; Ramasamy, Mayilmurugan
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 20.7098 ± 0.0011 Å
• b: 20.7098 ± 0.0011 Å
• c: 27.0998 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11623 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1496
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2371
• Weighted residual factors for all reflections included in the refinement: 0.292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No