Information card for entry 4086745

Structure parameters

• Chemical name: complex_12
• Formula: C31 H51 B Cl2 F4 Ir N O P2
• Calculated formula: C31 H51 B Cl2 F4 Ir N O P2
• SMILES: [IrH]12([P](C(C)(C)C)(Cc3c2c(C[P]1(C(C)(C)C)C(C)(C)C)ccc3)C(C)(C)C)(C#[O])[n]1ccccc1.[B](F)(F)(F)[F-].ClCCl
• Title of publication: Hydrogen Addition to (pincer)IrI(CO) Complexes: The Importance of Steric and Electronic Factors
• Authors of publication: Goldberg, Jonathan M.; Cherry, Sophia D. T.; Guard, Louise M.; Kaminsky, Werner; Goldberg, Karen I.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3546
• a: 12.9175 ± 0.0009 Å
• b: 14.7329 ± 0.001 Å
• c: 20.1421 ± 0.0014 Å
• α: 109.001 ± 0.004°
• β: 96.628 ± 0.004°
• γ: 90.772 ± 0.004°
• Cell volume: 3594.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No