Information card for entry 7049160

Structure parameters

• Formula: C45 H32 Ir N3 O2
• Calculated formula: C45 H32 Ir N3 O2
• Title of publication: An oxygen-bridged triarylamine polycyclic unit based tris-cyclometalated heteroleptic iridium(iii) complex: correlation between the structure and photophysical properties.
• Authors of publication: Li, Qiuxia; Zhang, Xinghua; Cao, Yibo; Shi, Chao; Tao, Peng; Zhao, Qiang; Yuan, Aihua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 14
• Pages of publication: 4596 - 4601
• a: 27.492 ± 0.003 Å
• b: 27.492 ± 0.003 Å
• c: 9.296 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7026 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No