Information card for entry 4074455

Structure parameters

• Formula: C16 H21 Cl3 Ir N O5
• Calculated formula: C16 H21 Cl3 Ir N O5
• SMILES: [Ir]12(OC(=CC(=[O]1)C)C)([O]=C(C=C(O2)C)C)(O)[n]1ccccc1.ClC(Cl)Cl
• Title of publication: Heterolytic CH Activation and Catalysis by an O-Donor Iridium−Hydroxo Complex
• Authors of publication: Tenn, William J.; Young, Kenneth J. H.; Oxgaard, Jonas; Nielsen, Robert J.; Goddard, William A.; Periana, Roy A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5173
• a: 7.7108 ± 0.0005 Å
• b: 18.4718 ± 0.0012 Å
• c: 14.8523 ± 0.001 Å
• α: 90°
• β: 93.343 ± 0.001°
• γ: 90°
• Cell volume: 2111.8 ± 0.2 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 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: 0.0242
• Residual factor for significantly intense reflections: 0.0207
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No