Information card for entry 7123193

Structure parameters

• Formula: C21 H28 Cl5 Ir N4 O2
• Calculated formula: C21 H28 Cl5 Ir N4 O2
• Title of publication: Switchable hydrogenation with betaine‒derived bifunctional Ir‒NHC catalyst
• Authors of publication: Maji, Babulal; Choudhury, Joyanta
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 11.016 ± 0.0015 Å
• b: 14.0375 ± 0.0017 Å
• c: 17.06 ± 0.002 Å
• α: 90°
• β: 103.149 ± 0.006°
• γ: 90°
• Cell volume: 2568.9 ± 0.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No