Information card for entry 4079523

Structure parameters

• Formula: C49.38 H35 B Cl1.75 F24 Ir N4
• Calculated formula: C49.38 H35 B Cl1.75 F23.97 Ir N4
• 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: 28.8655 ± 0.0012 Å
• b: 12.9022 ± 0.0005 Å
• c: 29.8343 ± 0.0012 Å
• α: 90°
• β: 104.722 ± 0.001°
• γ: 90°
• Cell volume: 10746.4 ± 0.7 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 2 K
• Number of distinct elements: 7
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No