Information card for entry 4081002

Structure parameters

• Formula: C23 H23 Br Cl Ir N2 O
• Calculated formula: C23 H23 Br Cl Ir N2 O
• SMILES: [Ir]12345(Cl)([n]6c(Br)cccc6N=C1C(=O)c1ccccc1)[c]1(C)[c]2([c]3(C)[c]4(C)[c]51C)C
• 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: 15.1691 ± 0.0004 Å
• b: 9.8575 ± 0.0002 Å
• c: 16.1962 ± 0.0004 Å
• α: 90°
• β: 117.412 ± 0.001°
• γ: 90°
• Cell volume: 2149.89 ± 0.09 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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 all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No