Information card for entry 4110621

Structure parameters

• Formula: C32 H48 Cl4 Cu2 N6 O20
• Calculated formula: C32 H48 Cl4 Cu2 N6 O20
• 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: 15.6989 ± 0.0011 Å
• b: 13.553 ± 0.0012 Å
• c: 11.3397 ± 0.001 Å
• α: 90°
• β: 108.767 ± 0.007°
• γ: 90°
• Cell volume: 2284.4 ± 0.3 ų
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No