Information card for entry 4514860

Structure parameters

• Formula: C22 H25 I N2 O2 Ru
• Calculated formula: C22 H25 I N4 Ru
• SMILES: I[Ru]123456(n7c8ccccc8nc7n7c([n+](cc17)C)C)[cH]1[c]3([cH]6[cH]5[c]2([cH]41)C(C)C)C
• Title of publication: Catalytic Conversion of CO2 to Formate with Renewable Hydrogen Donors: An Ambient-Pressure and H2-Independent Strategy
• Authors of publication: Kumar, Abhishek; Semwal, Shrivats; Choudhury, Joyanta
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 2164
• a: 8.8149 ± 0.0005 Å
• b: 10.4274 ± 0.0007 Å
• c: 12.2762 ± 0.0008 Å
• α: 74.663 ± 0.002°
• β: 83.855 ± 0.002°
• γ: 77.212 ± 0.002°
• Cell volume: 1059.8 ± 0.12 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 0.788
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No