Information card for entry 4065989

Structure parameters

• Formula: C66 H92 Ir4 N4 O16
• Calculated formula: C66 H80 Ir4 N4 O16
• SMILES: c12cc3C(=O)O[Ir]45678(c3cc2C(=O)O[Ir]239%101([n]1cc[n](cc1)[Ir]1%11%12%13%14([c]%15([c]1([c]%11([c]%12([c]%13%15C)C)C)C)C)c1c(cc%11c(c1)C(=O)O[Ir]1%12%13%15%11([n]%11cc[n]4cc%11)[c]4([c]1([c]%12([c]%13([c]%154C)C)C)C)C)C(=O)O%14)[c]1([c]2([c]3([c]9([c]%101C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.O.O.O.OC.O.O.O.OC
• Title of publication: Cleavage of C−H Bonds for Building Tetranuclear Half-Sandwich Iridium Macrocycles with Ortho-Metalated Spacers
• Authors of publication: Yu, Wei-Bin; Han, Ying-Feng; Lin, Yue-Jian; Jin, Guo-Xin
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 12
• Pages of publication: 2827
• a: 11.306 ± 0.011 Å
• b: 22.39 ± 0.02 Å
• c: 14.133 ± 0.014 Å
• α: 90°
• β: 110.514 ± 0.014°
• γ: 90°
• Cell volume: 3351 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1271
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No