Information card for entry 7000792

Structure parameters

• Formula: C45 H57 Cl3 Ir3 N3 S3
• Calculated formula: C45 H57 Cl3 Ir3 N3 S3
• SMILES: [Ir]12345(Sc6cc[n]([Ir]789%10(Sc%11cc[n]([Ir]%12%13%14%15(Sc%16cc[n]1cc%16)(Cl)[c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)cc%11)(Cl)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)cc6)(Cl)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Half-sandwich Ir-based neutral organometallic macrocycles containing pyridine-4-thiolato ligands
• Authors of publication: Han, Ying-Feng; Lin, Yue-Jian; Jia, Wei-Guo; Jin, Guo-Xin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 12
• Pages of publication: 2077 - 2080
• a: 8.838 ± 0.003 Å
• b: 17.675 ± 0.007 Å
• c: 18.572 ± 0.007 Å
• α: 68.877 ± 0.005°
• β: 85.029 ± 0.006°
• γ: 88.798 ± 0.005°
• Cell volume: 2695.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No