Information card for entry 4301541

Structure parameters

• Formula: C36 H34 F12 N6 O4 P2 Ru
• Calculated formula: C36 H34 F12 N6 O4 P2 Ru
• SMILES: [Ru]1234([n]5c(cc(cc5c5[n]2cccc5)C(=O)OCC)c2[n]1cccc2)[n]1ccccc1c1[n]3c(ccc1)c1[n]4cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O
• Title of publication: Consequences of N,C,N'- and C,N,N'-Coordination Modes on Electronic and Photophysical Properties of Cyclometalated Aryl Ruthenium(II) Complexes
• Authors of publication: Sipke H. Wadman; Martin Lutz; Duncan M. Tooke; Anthony L. Spek; František Hartl; Remco W. A. Havenith; Gerard P. M. van Klink; Gerard van Koten
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1887 - 1900
• a: 20.4716 ± 0.0006 Å
• b: 15.6606 ± 0.0005 Å
• c: 24.1341 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7737.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No