Information card for entry 7712279

Structure parameters

• Formula: C72 H108 Cl4 Cu6 Gd3 N6 O34
• Calculated formula: C72 H100 Cl4 Cu6 Gd3 N6 O30
• SMILES: [Gd]12345678([O](C)c9c%10[O]1[Cu]1([N](=Cc%10ccc9)C(C[OH]1)(C)C)[OH]6[Gd]16([OH]7[Cu]79[O]5c5c([O]4C)cccc5C=[N]9C(C[OH]7)(C)C)([OH]8[Cu]45[N](=Cc7c([O]34)c([O]2C)ccc7)C(C[OH]5)(C)C)[OH]2[Gd]34578([O](C)c9c%10[O]3[Cu]32[N](=Cc%10ccc9)C(CO3)(C)C)([O](C)c2c3[O]4[Cu]4([N](=Cc3ccc2)C(CO4)(C)C)[OH]17)([O](C)c1c2[O]5[Cu]3(OCC([N]3=Cc2ccc1)(C)C)[OH]68)[OH])[OH].[Cl-].[Cl-].[Cl-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and characterization of two self-assembled [Cu6Gd3] and [Cu5Dy2] complexes exhibiting magnetocaloric effect, slow relaxation of magnetization and anticancer activity
• Authors of publication: Bhanja, Avik; Roy Chaudhuri, Sangeeta; Tsanai, Angelos B.; Vyas, Shachi Pranjal; Ortu, Fabrizio; Smythe, Lucy; Murrie, Mark; Goswami, Ritobrata; Ray, Debashis
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 21.5095 ± 0.0005 Å
• b: 39.1997 ± 0.0008 Å
• c: 26.0609 ± 0.0004 Å
• α: 90°
• β: 96.367 ± 0.0016°
• γ: 90°
• Cell volume: 21838.1 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.1306
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No