Information card for entry 4134555

Structure parameters

• Formula: C38 H30 F12 N8 P2 Ru
• Calculated formula: C36 H27 F12 N7 P2 Ru
• SMILES: c1ccc2c3c4c(cc2)ccc[n]4[Ru]24([n]13)([n]1ccccc1c1cccc[n]21)[n]1cccc2c1c1c(cc2)ccc[n]41.C(#N)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Rationally Designed Long-Wavelength Absorbing Ru(II) Polypyridyl Complexes as Photosensitizers for Photodynamic Therapy.
• Authors of publication: Karges, Johannes; Heinemann, Franz; Jakubaszek, Marta; Maschietto, Federica; Subecz, Chloé; Dotou, Mazzarine; Vinck, Robin; Blacque, Olivier; Tharaud, Mickaël; Goud, Bruno; Viñuelas Zahı Nos, Emilio; Spingler, Bernhard; Ciofini, Ilaria; Gasser, Gilles
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 12.4678 ± 0.0003 Å
• b: 27.4167 ± 0.0004 Å
• c: 13.2004 ± 0.0003 Å
• α: 90°
• β: 118.159 ± 0.003°
• γ: 90°
• Cell volume: 3978.18 ± 0.18 ų
• Cell temperature: 183 ± 1 K
• Ambient diffraction temperature: 183 ± 1 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: 0.0782
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No