Information card for entry 1565037

Structure parameters

• Common name: [Cp*Ir(pba)Cl]
• Chemical name: 4-(picolinamido)benzoic acid pentamethylcyclopentadiene iridium complex
• Formula: C23 H24 Cl Ir N2 O3
• Calculated formula: C23 H24 Cl Ir N2 O3
• SMILES: [Ir]12345(Cl)(N(c6ccc(cc6)C(=O)O)C(=O)c6[n]1cccc6)[c]1([c]2([c]4([c]3([c]51C)C)C)C)C
• Title of publication: A highly active Cp*Ir complex with an anionic N,N-donor chelate ligand catalyzes the robust regeneration of NADH under physiological conditions
• Authors of publication: Zhao, Li-Jun; Yin, Zequn; Shi, Yusheng; Sun, Wen; Sun, Libo; Su, Huijuan; Sun, Xun; Zhang, Weiling; Xia, Linyan; Qi, Caixia
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 7982 - 7991
• a: 12.4748 ± 0.0008 Å
• b: 16.3845 ± 0.0011 Å
• c: 21.7988 ± 0.0014 Å
• α: 90°
• β: 94.3271 ± 0.0017°
• γ: 90°
• Cell volume: 4442.8 ± 0.5 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No