Information card for entry 4110622

Structure parameters

• Formula: C35 H45 Cu2 N11 O12
• Calculated formula: C35 H45 Cu2 N11 O12
• SMILES: [Cu]12([N](CCCCC[N]34[Cu]([n]5ccccc5CC3)([n]3ccccc3CC4)(ON(=O)=O)ON(=O)=O)(CCc3[n]1cccc3)CCc1[n]2cccc1)(ON(=O)=O)ON(=O)=O.C(#N)C
• Title of publication: Selective DNA Strand Scission with Binuclear Copper Complexes: Implications for an Active Cu2-O2 Species
• Authors of publication: Sunita Thyagarajan; Narasimha N. Murthy; Amy A. Narducci Sarjeant; Kenneth D. Karlin; Steve E. Rokita
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 7003 - 7008
• a: 10.7555 ± 0.0015 Å
• b: 11.6912 ± 0.0016 Å
• c: 32.48 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4084.2 ± 0.8 ų
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1965
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No