Information card for entry 7023408

Structure parameters

• Formula: C37 H54 Cl4 Cu N10 O14 S2
• Calculated formula: C37 H54 Cl4 Cu N10 O14 S2
• SMILES: [Cu]1234([O]=C(N[C@H](C(=O)OC)CCSC)C(n5[n]2c(C)cc5C)n2c(cc([n]32)C)C)[n]2n(C(n3[n]1c(cc3C)C)C(N[C@@H](CCSC)C(=O)OC)=[O]4)c(cc2C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClCCl
• 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: 10.9216 ± 0.0011 Å
• b: 11.5633 ± 0.0011 Å
• c: 13.5707 ± 0.0013 Å
• α: 71.247 ± 0.002°
• β: 69.31 ± 0.002°
• γ: 85.255 ± 0.002°
• Cell volume: 1517.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No