Information card for entry 7063047

Structure parameters

• Formula: C28 H33 Br3 Cl2 Cu3 N9 O14 S3
• Calculated formula: C27 H29 Br3 Cl2 Cu3 N9 O13 S3
• SMILES: [Cu]1234O[N]5[Cu]6([O]1[Cu]1([N](/N=C/c7sc(Br)cc7)=C(C(=[N]1O6)C)C)O[N]4=C(C(=[N]3/N=C/c1sc(Br)cc1)C)C)(OCl(=[O]2)(=O)=O)[N](/N=C/c1sc(Br)cc1)=C(C=5C)C.Cl(=O)(=O)(=O)[O-].O
• Title of publication: Design, synthesis and structure of a trinuclear copper(ii) complex having a Cu3OH core with regard to aspects of antiproliferative activity and magnetic properties
• Authors of publication: Mandal, Naba Kr; Nandi, Sudeshna; Benmansour, Samia; Gómez-García, Carlos J.; Acharya, Krishnendu; Naskar, Jnan Prakash
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 13
• Pages of publication: 5782 - 5796
• a: 8.14 ± 0.005 Å
• b: 14.632 ± 0.01 Å
• c: 19.569 ± 0.011 Å
• α: 85.11 ± 0.04°
• β: 85.25 ± 0.02°
• γ: 74.26 ± 0.02°
• Cell volume: 2231 ± 2 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 144.97 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No