Information card for entry 7709349

Structure parameters

• Formula: C88 H85 B N6 Ni2 O12 P2
• Calculated formula: C88 H85 B N6 Ni2 O12 P2
• Title of publication: Evaluation of the Binding Mode of a Cytotoxic Dinuclear Nickel Complex to two Neighboring Phosphates of the DNA Backbone
• Authors of publication: Simon, Jasmin; Horstmann, Claudia; Mix, Andreas; Stammler, Anja; Oldengott, Jan; Bögge, Hartmut; Glaser, Thorsten
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 18.9153 ± 0.0006 Å
• b: 13.8331 ± 0.0004 Å
• c: 16.2657 ± 0.0005 Å
• α: 90°
• β: 114.705 ± 0.0012°
• γ: 90°
• Cell volume: 3866.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No