Information card for entry 4072708

Structure parameters

• Formula: C35 H36 B Cl4 F4 Ir N P
• Calculated formula: C35 H36 B Cl4 F4 Ir N P
• SMILES: [IrH]12345([P](c6c([N]1=Cc1c2cccc1)cccc6)(c1ccccc1)c1ccccc1)[CH]1=[CH]3CC[CH]4=[CH]5CC1.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Intra- and Intermolecular Hydroamination of Alkynes Catalyzed byortho-Metalated Iridium Complexes
• Authors of publication: Lai, Rung-Yi; Surekha, K.; Hayashi, Akito; Ozawa, Fumiyuki; Liu, Yi-Hong; Peng, Shie-Ming; Liu, Shiuh-Tzung
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 1062
• a: 11.14 ± 0.003 Å
• b: 13.6774 ± 0.0014 Å
• c: 23.659 ± 0.002 Å
• α: 90°
• β: 92.025 ± 0.018°
• γ: 90°
• Cell volume: 3602.6 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No