Information card for entry 7023407

Structure parameters

• Formula: C46 H72 Cl2 Cu N16 O8
• Calculated formula: C46 H72 Cl2 Cu N16 O8
• SMILES: c1(cc(n2[n]1[Cu]134([n]5c(cc(C)n5C2C(NCCNC(=O)OC(C)(C)C)=[O]3)C)[n]2c(cc(C)n2C(n2c(cc(C)[n]12)C)C(NCCNC(=O)OC(C)(C)C)=[O]4)C)C)C.N#CC.N#CC.O.[Cl-].N#CC.N#CC.O.[Cl-]
• Title of publication: Copper(II) complex of methionine conjugated bis-pyrazole based ligand promotes dual pathway for DNA cleavage.
• Authors of publication: Bhattacharyya, Sudipta; Sarkar, Amrita; Dey, Suman Kr; Jose, Gregor P.; Mukherjee, Arindam; Sengupta, Tapas K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 32
• Pages of publication: 11709 - 11719
• a: 9.9692 ± 0.001 Å
• b: 10.5011 ± 0.0011 Å
• c: 14.4625 ± 0.0016 Å
• α: 69.076 ± 0.002°
• β: 70.144 ± 0.002°
• γ: 82.168 ± 0.002°
• Cell volume: 1329.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0497
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No