Information card for entry 4069738

Structure parameters

• Formula: C30 H48 Ir N O P2
• Calculated formula: C30 H48 Ir N O P2
• SMILES: [Ir]123([P](c4c(N2c2ccc(cc2[P]1(C(C)C)C(C)C)C)ccc(c4)C)(C(C)C)C(C)C)[CH2]=[CH]3OCC
• 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: 10.65 ± 0.003 Å
• b: 11.288 ± 0.003 Å
• c: 14.491 ± 0.004 Å
• α: 67.416 ± 0.006°
• β: 70.097 ± 0.006°
• γ: 72.263 ± 0.007°
• Cell volume: 1481.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No