Information card for entry 4113316

Structure parameters

• Formula: C28 H28 F6 Ir N2 P
• Calculated formula: C28 H28 F6 Ir N2 P
• SMILES: [Ir]12345([n]6ccccc6c6[n]1cccc6)(C#Cc1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: pH-Selective Synthesis and Structures of Alkynyl, Acyl, and Ketonyl Intermediates in Anti-Markovnikov and Markovnikov Hydrations of a Terminal Alkyne with a Water-Soluble Iridium Aqua Complex in Water
• Authors of publication: Seiji Ogo; Keiji Uehara; Tsutomu Abura; Yoshihito Watanabe; Shunichi Fukuzumi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16520 - 16527
• a: 13.158 ± 0.001 Å
• b: 13.577 ± 0.001 Å
• c: 16.16 ± 0.002 Å
• α: 90°
• β: 88.936 ± 0.006°
• γ: 90°
• Cell volume: 2886.4 ± 0.5 ų
• Cell temperature: 223.2 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: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.1551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No