Information card for entry 4072428

Structure parameters

• Formula: C45 H50 Cl2 Ir2 O5
• Calculated formula: C45 H50 Cl2 Ir2 O5
• SMILES: [Ir]123456([OH][Ir]789%10%11([c]%12([c]%11([c]%10([c]9([c]8%12C)C)C)C)C)[O]5c5ccccc5c5ccccc5[O]67)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C.c1(ccccc1c1ccccc1O)[O-].C(Cl)Cl
• 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: 11.7231 ± 0.0003 Å
• b: 18.1973 ± 0.0006 Å
• c: 19.5353 ± 0.0006 Å
• α: 90°
• β: 100.494 ± 0.002°
• γ: 90°
• Cell volume: 4097.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No