Information card for entry 4065991

Structure parameters

• Formula: C38 H42 Ir2 N2 O4
• Calculated formula: C38 H42 Ir2 N2 O4
• SMILES: [Ir]12345([n]6cc[n]([Ir]789%10%11(OC(=O)c%12c7cccc%12)[c]7([c]%11([c]%10([c]9([c]87C)C)C)C)C)cc6)(OC(=O)c6c1cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• 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: 20.736 ± 0.007 Å
• b: 15.146 ± 0.005 Å
• c: 15.715 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4936 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 26
• Hermann-Mauguin space group symbol: P m c 21
• Hall space group symbol: P 2c -2
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 0.721
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No