Information card for entry 4102678

Structure parameters

• Formula: C44 H37 Cl Ir N O P2
• Calculated formula: C44 H37 Cl Ir N O P2
• SMILES: [Ir]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N(C)c2c1cccc2
• Title of publication: Iridium-Catalyzed Annulation of N-Arylcarbamoyl Chlorides with Internal Alkynes
• Authors of publication: Tomohiro Iwai; Tetsuaki Fujihara; Jun Terao; Yasushi Tsuji
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9602 - 9603
• a: 14.3648 ± 0.0008 Å
• b: 10.2095 ± 0.0003 Å
• c: 25.0281 ± 0.0012 Å
• α: 90°
• β: 100.934 ± 0.002°
• γ: 90°
• Cell volume: 3603.9 ± 0.3 ų
• Cell temperature: 153.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No