Information card for entry 1508967

Structure parameters

• Formula: C29 H54 Ir N3 P2
• Calculated formula: C29 H54 Ir N3 P2
• SMILES: [Ir]123([n]4c(N[P]1(C(C)(C)C)C(C)(C)C)cccc4N[P]2(C(C)(C)C)C(C)(C)C)[CH]1=[CH]3CCCCCC1
• Title of publication: Iridium-Catalyzed Selective α-Alkylation of Unactivated Amides with Primary Alcohols.
• Authors of publication: Guo, Le; Liu, Yinghua; Yao, Wubing; Leng, Xuebing; Huang, Zheng
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 1144 - 1147
• a: 8.0462 ± 0.0009 Å
• b: 10.9096 ± 0.0012 Å
• c: 18.613 ± 0.002 Å
• α: 83.081 ± 0.002°
• β: 79.417 ± 0.002°
• γ: 71.196 ± 0.002°
• Cell volume: 1517.1 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No