Information card for entry 4065993

Structure parameters

• Formula: C84 H116 Ir4 N4 O18
• Calculated formula: C84 H80 Ir4 N4 O18
• SMILES: c12c3ccc(c1)c1ccc4c(c1)[Ir]1567([n]8cc[n](cc8)[Ir]89%10%11%12(c%13c(ccc(c%13)c%13ccc%14c([Ir]%15%16%17%18([n]%19cc[n](cc%19)[Ir]%19%20%21%222(OC3=O)[c]2([c]%19([c]%20([c]%21([c]%222C)C)C)C)C)([c]2([c]%16(C)[c]%18([c]%17([c]%152C)C)C)C)OC%14=O)c%13)C(=O)O8)[c]2([c]9([c]%10([c]%11([c]%122C)C)C)C)C)(OC4=O)[c]2([c]7([c]6([c]5([c]12C)C)C)C)C.OC.OC.OC.OC.O.OC.OC.OC.OC.O
• 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: 11.601 ± 0.004 Å
• b: 14.226 ± 0.005 Å
• c: 14.479 ± 0.005 Å
• α: 90.563 ± 0.004°
• β: 92.802 ± 0.004°
• γ: 112.95 ± 0.004°
• Cell volume: 2196.7 ± 1.3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No