Information card for entry 4029941

Structure parameters

• Formula: C50 H72 Cl4 Ir2 O2 P2
• Calculated formula: C50 H72 Cl4 Ir2 O2 P2
• SMILES: [Ir]12(Cl)([Cl][Ir]3(Cl)([Cl]1)(C#[O])c1ccccc1c1ccccc31)(C#[O])c1ccccc1c1ccccc21.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.[PH+](C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: Iridium-catalyzed annulative coupling of 2-arylbenzoyl chlorides with alkynes: selective formation of phenanthrene derivatives.
• Authors of publication: Nagata, Tomoya; Hirano, Koji; Satoh, Tetsuya; Miura, Masahiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 19
• Pages of publication: 8960 - 8967
• a: 40.0502 ± 0.001 Å
• b: 23.755 ± 0.0005 Å
• c: 28.4445 ± 0.0006 Å
• α: 90°
• β: 129.97 ± 0.0007°
• γ: 90°
• Cell volume: 20739.6 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No