Information card for entry 4065992

Structure parameters

• Formula: C72 H76 Ir4 N4 O8
• Calculated formula: C72 H76 Ir4 N4 O8
• SMILES: c12c3cc4c(cc5c(c4)[Ir]4678([n]9cc[n](cc9)[Ir]9%10%11%12%13(c%14c(cc%15cc%16[Ir]%17%18%19%20([n]%21cc[n](cc%21)[Ir]%21%22%23%242(OC3=O)[c]2([c]%21([c]%22([c]%23([c]%242C)C)C)C)C)([c]2([c]%17([c]%18([c]%19([c]%202C)C)C)C)C)OC(=O)c%16cc%15c%14)C(=O)O9)[c]2([c]%10([c]%11([c]%12([c]%132C)C)C)C)C)(OC5=O)[c]2([c]4([c]6([c]7([c]82C)C)C)C)C)c1
• 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: 12.954 ± 0.006 Å
• b: 13.956 ± 0.007 Å
• c: 16.727 ± 0.008 Å
• α: 72.112 ± 0.007°
• β: 86.689 ± 0.008°
• γ: 71.96 ± 0.007°
• Cell volume: 2734 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.113
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.75
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No