Information card for entry 4072709

Structure parameters

• Formula: C27 H22 Cl3 Ir N O P
• Calculated formula: C27 H22 Cl3 Ir N O P
• SMILES: [IrH]12(Cl)([P](c3c([N]1=Cc1c2cccc1)cccc3)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl
• 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: 9.6307 ± 0.0004 Å
• b: 11.1069 ± 0.0004 Å
• c: 12.9448 ± 0.0005 Å
• α: 78.296 ± 0.001°
• β: 74.905 ± 0.001°
• γ: 87.646 ± 0.001°
• Cell volume: 1308.99 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No