Information card for entry 7056499

Structure parameters

• Formula: C80 H68 Cu4 F8 N20 O12
• Calculated formula: C80 H68 Cu4 F8 N20 O12
• SMILES: c1n2c3c4[n]1[Cu]1(n5c[n]6c(c5C(=O)N1c1ccc(cc1)F)C(Nc1ccc(cc1)F)=[O][Cu]16(n5c[n]6c(c5C(=O)N1c1ccc(cc1)F)C(Nc1ccc(cc1)F)=[O][Cu]16(n5c[n]6[Cu]2([O]=CN(C)C)(N(C3=O)c2ccc(cc2)F)[O]=C(c6c5C(=O)N1c1ccc(cc1)F)Nc1ccc(cc1)F)[O]=CN(C)C)[O]=CN(C)C)([O]=C4Nc1ccc(cc1)F)[O]=CN(C)C
• Title of publication: Ci-symmetry, [2 × 2] grid, square copper complex with the N4,N5-bis(4-fluorophenyl)-1H-imidazole-4,5-dicarboxamide ligand: structure, catecholase activity, magnetic properties and DFT calculations
• Authors of publication: Parween, Arfa; Naskar, Sumita; Mota, Antonio J.; Espinosa, Arturo; Chattopadhyay, Shyamal Kumar; Riviere, Eric; Lewis, William; Naskar, Subhendu
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 11750 - 11758
• a: 10.1601 ± 0.0008 Å
• b: 12.4693 ± 0.0014 Å
• c: 17.1951 ± 0.0011 Å
• α: 91.449 ± 0.007°
• β: 98.769 ± 0.006°
• γ: 113.892 ± 0.009°
• Cell volume: 1959.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No