Information card for entry 4514626

Structure parameters

• Formula: C27 H46 Cl2 F3 Ir O4 P2 S
• Calculated formula: C27 H46 Cl2 F3 Ir O4 P2 S
• SMILES: c12c3cccc1C[P](C(C)(C)C)(C(C)(C)C)[IrH]2(C#[O])(OS(=O)(=O)C(F)(F)F)[P](C3)(C(C)(C)C)C(C)(C)C.C(Cl)Cl
• Title of publication: Acid-Assisted Hydrogenation of CO2 to Methanol in a Homogeneous Catalytic Cascade System
• Authors of publication: Chu, Wan-Yi; Culakova, Zuzana; Wang, Bernie T.; Goldberg, Karen I.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 9317
• a: 16.5246 ± 0.0005 Å
• b: 12.6284 ± 0.0004 Å
• c: 17.54 ± 0.0005 Å
• α: 90°
• β: 116.553 ± 0.001°
• γ: 90°
• Cell volume: 3274.16 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0235
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No