Information card for entry 4333585

Structure parameters

• Formula: C42 H24 N2
• Calculated formula: C42 H24 N2
• SMILES: c1(ccc(cn1)c1ccc2ccc3cccc4c3c2c1cc4)c1ccc(cn1)c1ccc2ccc3cccc4c3c2c1cc4
• Title of publication: Ligand-Based Charge-Transfer Luminescence in Ionic Cyclometalated Iridium(III) Complexes Bearing a Pyrene-Functionalized Bipyridine Ligand: A Joint Theoretical and Experimental Study
• Authors of publication: Edwin C. Constable; Markus Neuburger; Pirmin Rösel; Gabriel E. Schneider; Jennifer A. Zampese; Catherine E. Housecroft; Filippo Monti; Nicola Armaroli; Rubén D. Costa; Enrique Ortí
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 885 - 897
• a: 7.378 ± 0.003 Å
• b: 6.923 ± 0.003 Å
• c: 26.07 ± 0.012 Å
• α: 90°
• β: 94.21 ± 0.03°
• γ: 90°
• Cell volume: 1328 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• 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: 0.1911
• Residual factor for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections: 0.1196
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No