Information card for entry 4347648

Structure parameters

• Formula: C33 H34 F12 N6 O P2 Ru
• Calculated formula: C33 H34 F12 N6 O P2 Ru
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[Ru]12([n]3cccc4cccc(c34)c3[n]1c(ccc3)c1cccc3ccc[n]2c13)([N]#CC)([N]#CC)[N]#CC.O(CC)CC
• Title of publication: Aryl-Decorated Ru(II) Polypyridyl-type Photosensitizer Approaching NIR Emission with Microsecond Excited State Lifetimes.
• Authors of publication: Schlotthauer, Tina; Suchland, Benedikt; Görls, Helmar; Parada, Giovanny A.; Hammarström, Leif; Schubert, Ulrich S.; Jäger, Michael
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5405 - 5416
• a: 10.5646 ± 0.0004 Å
• b: 22.227 ± 0.0009 Å
• c: 19.9388 ± 0.0008 Å
• α: 90°
• β: 104.882 ± 0.002°
• γ: 90°
• Cell volume: 4525 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2224
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No