Information card for entry 4033806

Structure parameters

• Formula: C24 H29 Cl Ir N3 O
• Calculated formula: C24 H29 Cl Ir N3 O
• SMILES: [Ir]12345(Cl)([n]6ccccc6C(=O)N1c1ccc(N(C)C)cc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Reductive Amination of Ketonic Compounds Catalyzed by Cp*Ir(III) Complexes Bearing a Picolinamidato Ligand.
• Authors of publication: Tanaka, Kouichi; Miki, Takashi; Murata, Kunihiko; Yamaguchi, Ayumi; Kayaki, Yoshihito; Kuwata, Shigeki; Ikariya, Takao; Watanabe, Masahito
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10962 - 10977
• a: 17.272 ± 0.003 Å
• b: 7.6066 ± 0.0011 Å
• c: 16.875 ± 0.003 Å
• α: 90°
• β: 94.224 ± 0.002°
• γ: 90°
• Cell volume: 2211 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0455
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No