Information card for entry 4028502

Structure parameters

• Formula: C35 H24 Cl6 F7 Ir N6 O
• Calculated formula: C35 H24 Cl6 F7 Ir N6 O
• Title of publication: Rational Design, Synthesis, and Characterization of Deep Blue Phosphorescent Ir(III) Complexes Containing (4'-Substituted-2'-pyridyl)-1,2,4-triazole Ancillary Ligands
• Authors of publication: Hea Jung Park; Ji Na Kim; Hyun-Ji Yoo; Kyung-Ryang Wee; Sang Ook Kang; Dae Won Cho; Ung Chan Yoon
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8054 - 8064
• a: 10.6569 ± 0.0001 Å
• b: 17.5703 ± 0.0002 Å
• c: 22.4981 ± 0.0004 Å
• α: 107.328 ± 0.001°
• β: 94.596 ± 0.001°
• γ: 102.635 ± 0.001°
• Cell volume: 3876.06 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No