Information card for entry 4515710

Structure parameters

• Formula: C18 H29 Cl Ir N O
• Calculated formula: C18 H29 Cl Ir N O
• SMILES: [Ir]12345(Cl)([O]=C(C(=C1)C)NC(C)(C)C)[c]1([c]2([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Iridium-Catalyzed Oxidative Heteroarylation of Arenes and Alkenes: Overcoming the Restriction to Specific Substrates
• Authors of publication: Tan, Guangying; You, Qiulin; You, Jingsong
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 8709
• a: 8.6737 ± 0.0003 Å
• b: 8.7731 ± 0.0004 Å
• c: 13.6686 ± 0.0006 Å
• α: 78.458 ± 0.004°
• β: 75.85 ± 0.003°
• γ: 88.359 ± 0.003°
• Cell volume: 987.94 ± 0.07 ų
• Cell temperature: 295.32 ± 0.11 K
• Ambient diffraction temperature: 295.32 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No