Information card for entry 4318316

Structure parameters

• Formula: C50 H65 Cl11 Cu N6 O14 Zn2
• Calculated formula: C50 Cl11 Cu N6 O14 Zn2
• SMILES: [Cu]123[O]([Zn]4567)c8c9cc(cc8C[NH]4[C@@H]4CCCC[C@H]4[NH]5Cc4c5[O]6[Zn]68([O]1c1c(C[NH]8[C@H]8[C@H]([NH]6Cc5cc(c4)C)CCCC8)cc(cc1C[NH]2[C@@H]1CCCC[C@H]1[NH]3C9)C)OC(=[O]7)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O
• Title of publication: Synthesis, Structure, and DNA Cleavage Activity of New Trinuclear Zn3 and Zn2Cu Complexes of a Chiral Macrocycle: Structural Correlation with the Active Center of P1 Nuclease
• Authors of publication: Srinivas R. Korupoju; Nagarathinam Mangayarkarasi; Panthapally S. Zacharias; Jun Mizuthani; Hiroshi Nishihara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4099 - 4101
• a: 9.9294 ± 0.0002 Å
• b: 17.1354 ± 0.0006 Å
• c: 37.6763 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6410.4 ± 0.3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.854
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No