Information card for entry 4079518

Structure parameters

• Formula: C55 H37 B Cl F27 Ir N5 O
• Calculated formula: C55 H37 B Cl F27 Ir N5 O
• 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: 29.511 ± 0.0016 Å
• b: 13.3179 ± 0.0007 Å
• c: 32.1453 ± 0.0017 Å
• α: 90°
• β: 109.255 ± 0.003°
• γ: 90°
• Cell volume: 11927.2 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• 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: 0.0804
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1536
• 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: Yes
• Has Fobs: No