Information card for entry 4335334

Structure parameters

• Formula: C20 H17.5 Br N3.5
• Calculated formula: C20 H17.5 Br N3.5
• SMILES: n1c(n2c[n+](c3c2cccc3)Cc2ccccc2)cccc1.N#CC.[Br-]
• 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: 14.003 ± 0.0002 Å
• b: 17.7221 ± 0.0002 Å
• c: 19.8032 ± 0.0002 Å
• α: 90°
• β: 133.803 ± 0.001°
• γ: 90°
• Cell volume: 3546.85 ± 0.09 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.0355
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No