Information card for entry 4080998

Structure parameters

• Formula: C21 H29 B Br Cl F4 Ir N2
• Calculated formula: C21 H29 B Br Cl F4 Ir N2
• SMILES: [Ir]12345([n]6c(Br)cccc6N=C5CC(C)(C)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)Cl.[B](F)(F)(F)[F-]
• Title of publication: Synthesis and Reactivity of Cationic Iridium Aminocarbenes Derived from Terminal Alkynes and 2-Aminopyridines
• Authors of publication: Kumaran, Elumalai; How, Kai Tong Sonia; Ganguly, Rakesh; Li, Yongxin; Leong, Weng Kee
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4149
• a: 13.5702 ± 0.0011 Å
• b: 13.175 ± 0.001 Å
• c: 27.7649 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4964 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No