Information card for entry 4335816

Structure parameters

• Formula: C47 H31 Ir N2 O2
• Calculated formula: C47 H31 Ir N2 O2
• SMILES: [Ir]123(OC(=CC(=[O]1)C)C)([n]1ccccc1c1c2c2ccc4c5c(ccc4)ccc(c1)c25)[n]1c(c2c3c3ccc4c5c3c(c2)ccc5ccc4)cccc1
• Title of publication: Syntheses, Structures, and Comparison of the Photophysical Properties of Cyclometalated Iridium Complexes Containing the Isomeric 1- and 2-(2'-pyridyl)pyrene Ligands
• Authors of publication: Robert M. Edkins; Katharina Fucke; Michael J. G. Peach; Andrew G. Crawford; Todd B. Marder; Andrew Beeby
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9842 - 9860
• a: 42.795 ± 0.002 Å
• b: 8.9971 ± 0.0004 Å
• c: 18.0493 ± 0.0008 Å
• α: 90°
• β: 103.618 ± 0.001°
• γ: 90°
• Cell volume: 6754.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0627
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No