Information card for entry 7108340

Structure parameters

• Formula: C51 H38 F12 N6 O P2 Ru
• Calculated formula: C51 H38 F12 N6 O P2 Ru
• SMILES: [Ru]123([n]4c5ccccc5ccc4c4[n]1c1c(cc4)cccc1)([n]1c4ccccc4ccc1c1[n]2c2c(cc1)cccc2)[n]1cccc2c1c1[n]3cccc1cc2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Light-activated ruthenium complexes photobind DNA and are cytotoxic in the photodynamic therapy window
• Authors of publication: Erin Wachter; David K. Heidary; Brock S. Howerton; Sean Parkin; Edith C. Glazer
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9649
• a: 12.5876 ± 0.0001 Å
• b: 15.9629 ± 0.0001 Å
• c: 23.762 ± 0.0002 Å
• α: 90°
• β: 101.314 ± 0.0004°
• γ: 90°
• Cell volume: 4681.82 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No