Information card for entry 4081000

Structure parameters

• Formula: C25.75 H29.5 Br Cl5.5 Ir N2 O
• Calculated formula: C25.75 H29.5 Br Cl5.5 Ir N2 O
• 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: 9.4513 ± 0.0002 Å
• b: 22.3781 ± 0.0005 Å
• c: 29.0848 ± 0.0007 Å
• α: 90°
• β: 92.597 ± 0.001°
• γ: 90°
• Cell volume: 6145.2 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1105
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No