Information card for entry 4341791

Structure parameters

• Formula: C37 H30 F12 N9 O P2 Ru
• Calculated formula: C37 H30 F12 N9 O P2 Ru
• SMILES: [Ru]123([n]4cccc5c4c(ccc5)c4[n]1[nH]cc4)([n]1cccc4c1c(ccc4)c1[n]2[nH]cc1)[n]1cccc2c1c(ccc2)c1cc[nH][n]31.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].OC
• Title of publication: A Homoleptic Trisbidentate Ru(II) Complex of a Novel Bidentate Biheteroaromatic Ligand Based on Quinoline and Pyrazole Groups: Structural, Electrochemical, Photophysical, and Computational Characterization.
• Authors of publication: Jarenmark, Martin; Fredin, Lisa A.; Hedberg, Joachim H. J.; Doverbratt, Isa; Persson, Petter; Abrahamsson, Maria
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141124111710000
• a: 12.1633 ± 0.0002 Å
• b: 16.1571 ± 0.0002 Å
• c: 20.5034 ± 0.0004 Å
• α: 90°
• β: 100.723 ± 0.0015°
• γ: 90°
• Cell volume: 3959.05 ± 0.11 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1236
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for significantly intense reflections: 2.52
• Goodness-of-fit parameter for all reflections included in the refinement: 1.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No