Information card for entry 4335817

Structure parameters

• Formula: C48 H31 Cl2 Ir N2 O2
• Calculated formula: C48 H31 Cl2 Ir N2 O2
• 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: 7.8382 ± 0.0003 Å
• b: 22.5797 ± 0.0008 Å
• c: 20.4029 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3611 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No