Information card for entry 1517447

Structure parameters

• Formula: C46 H32 F12 N6 O2 P2 Ru
• Calculated formula: C46 H32 F12 N6 O2 P2 Ru
• SMILES: [Ru]1234([n]5cccc6c5c(ccc6)c5[n]1c(cc(c5)C(=O)OC)c1cccc5c1[n]2ccc5)[n]1ccccc1c1[n]3c(cc(c1)c1ccccc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Characterization, and Biological Evaluation of New Ru(II) Polypyridyl Photosensitizers for Photodynamic Therapy.
• Authors of publication: Frei, Angelo; Rubbiani, Riccardo; Tubafard, Solmaz; Blacque, Olivier; Anstaett, Philipp; Felgenträger, Ariane; Maisch, Tim; Spiccia, Leone; Gasser, Gilles
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2014
• Journal volume: 57
• Journal issue: 17
• Pages of publication: 7280 - 7292
• a: 43.6636 ± 0.001 Å
• b: 43.3688 ± 0.0007 Å
• c: 9.2311 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17480.4 ± 0.6 ų
• Cell temperature: 182 ± 2 K
• Ambient diffraction temperature: 182 ± 2 K
• Number of distinct elements: 7
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No