Information card for entry 4069737

Structure parameters

• Formula: C30 H46 Ir N O P2
• Calculated formula: C30 H46 Ir N O P2
• Title of publication: Probing the C−H Activation of Linear and Cyclic Ethers at (PNP)Ir
• Authors of publication: Whited, Matthew T.; Zhu, Yanjun; Timpa, Samuel D.; Chen, Chun-Hsing; Foxman, Bruce M.; Ozerov, Oleg V.; Grubbs, Robert H.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4560
• a: 10.6616 ± 0.0006 Å
• b: 17.4949 ± 0.001 Å
• c: 15.7215 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2932.4 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No