Information card for entry 4085387

Structure parameters

• Common name: Complex_10
• Chemical name: (COOMe)2(iPr)4(POCOP)Ir(CO)(H)(Cl)
• Formula: C24 H38 Cl3 Ir O7 P2
• Calculated formula: C24 H38 Cl3 Ir O7 P2
• SMILES: c12c3c(cc(c1O[P](C(C)C)(C(C)C)[IrH]2(C#[O])([P](C(C)C)(C(C)C)O3)Cl)C(=O)OC)C(=O)OC.C(Cl)Cl
• Title of publication: The Importance of Steric Factors in Iridium Pincer Complexes
• Authors of publication: Goldberg, Jonathan M.; Wong, Gene W.; Brastow, Kenzie E.; Kaminsky, Werner; Goldberg, Karen I.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 4
• Pages of publication: 753
• a: 7.8402 ± 0.0005 Å
• b: 20.3459 ± 0.0013 Å
• c: 19.7129 ± 0.0012 Å
• α: 90°
• β: 91.33 ± 0.003°
• γ: 90°
• Cell volume: 3143.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No