Information card for entry 4113625

Structure parameters

• Formula: C20 H24 F6 Ir N2 P
• Calculated formula: C20 H24 F6 Ir N2 P
• SMILES: [IrH]12345([n]6ccccc6c6[n]1cccc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Isolation and Crystal Structure of a Water-Soluble Iridium Hydride: A Robust and Highly Active Catalyst for Acid-Catalyzed Transfer Hydrogenations of Carbonyl Compounds in Acidic Media
• Authors of publication: Tsutomu Abura; Seiji Ogo; Yoshihito Watanabe; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 4149 - 4154
• a: 8.924 ± 0.001 Å
• b: 15.025 ± 0.002 Å
• c: 15.823 ± 0.002 Å
• α: 90°
• β: 96.569 ± 0.006°
• γ: 90°
• Cell volume: 2107.7 ± 0.5 ų
• Cell temperature: 123.2 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 significantly intense reflections: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No