Information card for entry 4335335

Structure parameters

• Formula: C35 H29 F12 N7 P2 Ru
• Calculated formula: C35 H29 F12 N7 P2 Ru
• SMILES: [Ru]123([n]4c(N5C=2N(Cc2ccccc2)C=C5)cccc4)([n]2c(c4[n]1cccc4)cccc2)[n]1c(c2[n]3cccc2)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electrochemiluminescent Ruthenium(II) N-Heterocyclic Carbene Complexes: a Combined Experimental and Theoretical Study
• Authors of publication: Gregory J. Barbante; Paul S. Francis; Conor F. Hogan; Peyman R. Kheradmand; David J. D. Wilson; Peter J. Barnard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7448 - 7459
• a: 12.5569 ± 0.0003 Å
• b: 14.859 ± 0.0003 Å
• c: 20.3832 ± 0.0004 Å
• α: 90°
• β: 104.317 ± 0.0019°
• γ: 90°
• Cell volume: 3685.04 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No