Information card for entry 4081911

Structure parameters

• Formula: C31 H30 Ir N5 O7
• Calculated formula: C31 H30 Ir N5 O7
• SMILES: [Ir]123([n]4c(c5c1cc(OC)nc5OC)cccc4)([n]1c(c4c2cc(OC)nc4OC)cccc1)OC(=O)c1[n]3cccc1.OC
• Title of publication: Effective Alkoxylation of Phosphorescent Heteroleptic Iridium(III) Compounds Bearing Fluorinated Bipyridine Ligands
• Authors of publication: Oh, Hankook; Park, Ki-Min; Hwang, Hyonseok; Oh, Sihyun; Lee, Ji Hye; Lu, Jia-Sheng; Wang, Suning; Kang, Youngjin
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6427
• a: 9.2548 ± 0.0005 Å
• b: 24.9712 ± 0.0014 Å
• c: 12.7955 ± 0.0007 Å
• α: 90°
• β: 92.268 ± 0.001°
• γ: 90°
• Cell volume: 2954.8 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No