Information card for entry 4079522

Structure parameters

• Formula: C46 H46 B Cl Ir N5
• Calculated formula: C46 H46 B Cl Ir N5
• SMILES: [Ir]12345([n]6n(ccc6)Cc6[n]1nn(c6)c1ccccc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)Cl.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Catalyzed Tandem C‒N/C‒C Bond Formation for the Synthesis of Tricyclic Indoles using Ir(III) Pyrazolyl-1,2,3-Triazolyl Complexes
• Authors of publication: Wong, Chin Min; Vuong, Khuong Q.; Gatus, Mark R. D.; Hua, Carol; Bhadbhade, Mohan; Messerle, Barbara A.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7500
• a: 12.0829 ± 0.0005 Å
• b: 24.4058 ± 0.001 Å
• c: 13.3522 ± 0.0005 Å
• α: 90°
• β: 93.701 ± 0.002°
• γ: 90°
• Cell volume: 3929.3 ± 0.3 ų
• Cell temperature: 156 ± 2 K
• Ambient diffraction temperature: 156 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No