Information card for entry 1550044

Structure parameters

• Formula: C22 H26 I Ir N4
• Calculated formula: C22 H26 I Ir N4
• SMILES: [Ir]12345(I)([n]6c(n7c(n(C)cc17)C)nc1c6cccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C
• Title of publication: Iridium‒NHC-based catalyst for ambient pressure storage and low temperature release of H2via the CO2/HCO2H couple
• Authors of publication: Semwal, Shrivats; Kumar, Abhishek; Choudhury, Joyanta
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 23
• Pages of publication: 6137
• a: 8.5611 ± 0.0002 Å
• b: 10.9802 ± 0.0002 Å
• c: 13.2254 ± 0.0002 Å
• α: 109.051 ± 0.001°
• β: 102.4 ± 0.001°
• γ: 90.413 ± 0.001°
• Cell volume: 1143.69 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No