Information card for entry 4085384

Structure parameters

• Common name: complex_2b
• Chemical name: (tBu)2(diol)2(POCOP)Ir(CO)(H)(Cl)
• Formula: C39 H60 Cl Ir O15 P2
• Calculated formula: C39 H60 Cl Ir O15 P2
• SMILES: c12c3c(cc(c1O[P]1(O[C@H]([C@H]4COC(C)(C)O4)[C@@H]([C@H]4COC(C)(C)O4)O1)[IrH]2(C#[O])([P]1(O3)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@H]2COC(C)(C)O2)O1)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: 9.2119 ± 0.0014 Å
• b: 17.394 ± 0.003 Å
• c: 27.774 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4450.3 ± 1.3 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: 0.0405
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No