Information card for entry 4080997

Structure parameters

• Formula: C23 H34 Br Cl6 Ir N2
• Calculated formula: C23 H34 Br Cl6 Ir N2
• SMILES: [Ir]12345(Cl)([n]6c(Br)cccc6NC=5CC(C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[Cl-].C(Cl)Cl.C(Cl)Cl
• 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: 17.1605 ± 0.0007 Å
• b: 10.9386 ± 0.0003 Å
• c: 15.6735 ± 0.0006 Å
• α: 90°
• β: 96.499 ± 0.001°
• γ: 90°
• Cell volume: 2923.2 ± 0.18 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No