Information card for entry 4069739

Structure parameters

• Formula: C33 H46 Ir N O P2
• Calculated formula: C33 H46 Ir N O P2
• SMILES: [IrH]12([P](c3c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c3)C)(C(C)C)C(C)C)(C#[O])c1ccccc1
• 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: 9.3928 ± 0.0004 Å
• b: 15.9869 ± 0.0006 Å
• c: 20.697 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3107.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.0367
• Weighted residual factors for all reflections included in the refinement: 0.0379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No