Information card for entry 7132417

Structure parameters

• Chemical name: IrtpyMeester
• Formula: C19 H18 Cl Ir N4 O3
• Calculated formula: C19 H18 Cl Ir N4 O3
• SMILES: [Ir]12(Cl)([n]3c(c4[n]1c(ccc4)c1[n]2cccc1)cccc3)(NC(=O)C)C(=O)OC
• Title of publication: Storing electrons from H₂ for transfer to CO₂, all at room temperature.
• Authors of publication: Shimauchi, Daiki; Yatabe, Takeshi; Ikesue, Yuka; Kajiwara, Yuu; Koide, Taro; Ando, Tatsuya; Yoon, Ki-Seok; Nakai, Hidetaka; Ogo, Seiji
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 14.1369 ± 0.0005 Å
• b: 12.5428 ± 0.0004 Å
• c: 22.7604 ± 0.0007 Å
• α: 90°
• β: 100.974 ± 0.003°
• γ: 90°
• Cell volume: 3962 ± 0.2 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No