Information card for entry 4074106

Structure parameters

• Formula: C38 H55 Ir N2 P2 S
• Calculated formula: C38 H55 Ir N2 P2 S
• Title of publication: C−H Oxidative Addition to a (PNP)Ir Center and Ligand-Induced Reversal of Benzyl/Aryl Selectivity
• Authors of publication: Zhu, Yanjun; Fan, Lei; Chen, Chun-Hsing; Finnell, Shannon R.; Foxman, Bruce M.; Ozerov, Oleg V.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 27
• Pages of publication: 6701
• a: 11.7373 ± 0.0009 Å
• b: 17.2111 ± 0.0013 Å
• c: 18.3398 ± 0.0013 Å
• α: 90°
• β: 94.126 ± 0.004°
• γ: 90°
• Cell volume: 3695.3 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.0305
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for all reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9444
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No