Information card for entry 4072427

Structure parameters

• Formula: C30 H27 Ir O2
• Calculated formula: C30 H27 Ir O2
• SMILES: [Ir]1234567([C]8(=[C]1(C=Cc1ccccc81)O7)c1c(ccc7ccccc17)O6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: A Rare η3Binding Mode of Aryloxides in Iridium, Rhodium, and Ruthenium Complexes
• Authors of publication: Panichakul, Duanghathai; Su, Yan; Li, Yongxin; Deng, Weiqiao; Zhao, Jing; Li, Xingwei
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6390
• a: 8.0561 ± 0.0003 Å
• b: 19.3133 ± 0.001 Å
• c: 29.9033 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4652.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No