Information card for entry 4335333

Structure parameters

• Formula: C13 H12 I N3
• Calculated formula: C13 H12 I N3
• SMILES: [I-].n1(c[n+](c2c1cccc2)c1ncccc1)C
• 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: 14.7507 ± 0.0003 Å
• b: 12.1244 ± 0.0003 Å
• c: 7.18753 ± 0.00015 Å
• α: 90°
• β: 92.997 ± 0.002°
• γ: 90°
• Cell volume: 1283.68 ± 0.05 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: 0.0305
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No