Information card for entry 7108527

Structure parameters

• Formula: C78 H66 F6 Ir N6 O2 P
• Calculated formula: C78 H66 F6 Ir N6 O2 P
• Title of publication: Enhanced photooxidation sensitizers: the first examples of cyclometalated pyrene complexes of iridium(III)
• Authors of publication: Andrew J. Hallett; Nathan White; Wanhua Wu; Xiaoneng Cui; Peter N. Horton; Simon J. Coles; Jianzhang Zhao; Simon J. A. Pope
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10838
• a: 14.07 ± 0.02 Å
• b: 14.37 ± 0.02 Å
• c: 33.86 ± 0.05 Å
• α: 90°
• β: 96.315 ± 0.019°
• γ: 90°
• Cell volume: 6804 ± 17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2465
• Residual factor for significantly intense reflections: 0.1538
• Weighted residual factors for significantly intense reflections: 0.2622
• Weighted residual factors for all reflections included in the refinement: 0.3154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No