Information card for entry 4085383

Structure parameters

• Common name: complex_2a
• Chemical name: (tBu)2(OMe)4(POCOP)Ir(CO)(H)(Cl)
• Formula: C19 H32 Cl Ir O7 P2
• Calculated formula: C19 H32 Cl Ir O7 P2
• SMILES: c12c3c(cc(c1O[P](OC)(OC)[IrH]2(C#[O])([P](O3)(OC)OC)Cl)C(C)(C)C)C(C)(C)C
• 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: 9.3982 ± 0.001 Å
• b: 20.578 ± 0.002 Å
• c: 13.2708 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2566.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No